3D structure for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate (DB08475)

5289293
  -OEChem-10311713063D

41 41  0     1  0  0  0  0  0999 V2000
    0.4725    2.0438    0.0297 P   0  0  1  0  0  0  0  0  0  0  0  0
   -3.1256    0.1340    0.2470 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0333   -1.9756   -0.2489 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3583    0.7684    0.5558 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3586    2.5843   -1.2408 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7806    3.0729    1.0637 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0829   -0.8443    0.2116 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.3406   -0.6260    0.1379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6657   -1.9313   -0.6586 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8054   -0.2410   -0.3315 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2201    0.0155   -0.9280 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0408   -0.6544    1.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9565    1.3461   -0.7288 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    0.6588    0.2642 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0990    0.0281   -0.4204 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0270   -0.6345    0.6005 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2343   -1.2272   -0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5766   -2.5175    0.0203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9404   -1.1933    1.2419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1904   -2.9044   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6389   -1.6753   -1.7237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9815    0.1883   -1.3227 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -1.0024   -0.4137 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7017    0.0348   -1.8936 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1479   -0.5482   -1.0701 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4632    1.0521   -0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9665   -1.2378    1.4469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3995   -1.1226    2.2459 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2681    0.3575    1.8417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6552    0.6402   -1.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4916    2.1628   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2137    1.3897    1.0124 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3258   -0.1121    0.8075 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7613   -0.7155   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6462    0.8007   -0.9754 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4747   -1.3998    1.1592 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3659    0.1112    1.3296 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1978    3.0694   -1.0907 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8725   -0.5561   -0.6334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4680   -2.8830   -0.4776 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9796   -3.2275    0.5820 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 38  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 15  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 15 35  1  0  0  0  0
 16 17  1  0  0  0  0
 16 36  1  0  0  0  0
 16 37  1  0  0  0  0
 17 18  2  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
 18 41  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08475

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/BUTLRPVAJSANIT-NSHDSACASA-N/SDF?record_type=3d

> <SMILES>
CC1(C)OC[C@@H](COP(O)(=O)CCCCC=C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C12H23O5P/c1-4-5-6-7-8-18(13,14)16-10-11-9-15-12(2,3)17-11/h4,11H,1,5-10H2,2-3H3,(H,13,14)/t11-/m0/s1

> <INCHI_KEY>
BUTLRPVAJSANIT-NSHDSACASA-N

> <FORMULA>
C12H23O5P

> <MOLECULAR_WEIGHT>
278.2818

> <EXACT_MASS>
278.128310358

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
28.86708583707054

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy}(hex-5-en-1-yl)phosphinic acid

> <ALOGPS_LOGP>
1.15

> <JCHEM_LOGP>
1.7172988756666667

> <ALOGPS_LOGS>
-1.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3641237843688154

> <JCHEM_PKA_STRONGEST_BASIC>
-4.066660582349192

> <JCHEM_POLAR_SURFACE_AREA>
64.99000000000001

> <JCHEM_REFRACTIVITY>
69.36560000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methoxy(hex-5-en-1-yl)phosphinic acid

> <JCHEM_VEBER_RULE>
0

$$$$

Similar Structures

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Nicholas Rego and David Koes
3Dmol.js: molecular visualization with WebGL
Bioinformatics (2015) 31 (8): 1322-1324 doi:10.1093/bioinformatics/btu829

3D structure for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate (DB08475)

Structure for [(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl hydrogen hex-5-enylphosphonate (DB08475)