3D structure for (4R)-limonene 1α,2α-epoxide (DB02924)

6857487
  -OEChem-10051720053D

27 28  0     1  0  0  0  0  0999 V2000
   -1.8405    0.9600    0.8939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9961   -0.1560   -0.0048 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2907    1.1082   -0.4166 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2288   -1.3689    0.4140 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    1.1574   -0.4901 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8871    0.0159    0.2775 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.2260   -1.3301   -0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3984   -0.3611   -0.4287 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3519   -0.0115   -0.0346 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2794    0.2016    1.1248 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8079   -0.2155   -1.2793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7735    1.8045   -1.0886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6970   -2.2771    0.0155 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2595   -1.4599    1.5070 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5477    2.1246   -0.1043 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4662    1.1366   -1.5542 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7521    0.1967    1.3532 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7727   -2.1573    0.4138 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2470   -1.5094   -1.1391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9658   -0.8840    0.3485 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9135    0.5837   -0.6344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4376   -0.9644   -1.3417 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0961    1.1786    1.5838 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261   -0.5744    1.8819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3315    0.1683    0.8227 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8727   -0.2322   -1.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1437   -0.3767   -2.1212 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02924

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(=C)[C@@H]1CC[C@@]2(C)O[C@H]2C1

> <INCHI_IDENTIFIER>
InChI=1S/C10H16O/c1-7(2)8-4-5-10(3)9(6-8)11-10/h8-9H,1,4-6H2,2-3H3/t8-,9+,10-/m1/s1

> <INCHI_KEY>
CCEFMUBVSUDRLG-KXUCPTDWSA-N

> <FORMULA>
C10H16O

> <MOLECULAR_WEIGHT>
152.2334

> <EXACT_MASS>
152.120115134

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.963151471061378e-12

> <JCHEM_AVERAGE_POLARIZABILITY>
18.193568974207373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,4R,6S)-1-methyl-4-(prop-1-en-2-yl)-7-oxabicyclo[4.1.0]heptane

> <ALOGPS_LOGP>
2.81

> <JCHEM_LOGP>
2.319031143333333

> <ALOGPS_LOGS>
-2.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-4.224524158920892

> <JCHEM_POLAR_SURFACE_AREA>
12.53

> <JCHEM_REFRACTIVITY>
45.24080000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.51e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

$$$$

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)-limonene 1α,2α-epoxide (DB02924)

Structure for (4R)-limonene 1α,2α-epoxide (DB02924)