Metabolite p-Menthane-3,-8-diol

Name
p-Menthane-3,-8-diol
Description
Not Available
Structure
Synonyms
Not Available
UNII
EB999AF32A
CAS number
Not Available
Weight
Average: 172.268
Monoisotopic: 172.146329884
Chemical Formula
C10H20O2
InChI Key
LMXFTMYMHGYJEI-IWSPIJDZSA-N
InChI
InChI=1S/C10H20O2/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-9,11-12H,4-6H2,1-3H3/t7-,8-,9-/m1/s1
IUPAC Name
(1R,2R,5R)-2-(2-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
SMILES
C[C@@H]1CC[C@H]([C@H](O)C1)C(C)(C)O
Reactions
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-3900000000-309bf6d672170dd5e83a
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-d9aaae09f2a339d546c9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-1900000000-19c3744f90f3d1d8f553
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0543-9400000000-e650ab297aa3c3f4d945
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-08fv-9600000000-166fdf4a743f01ab36b3
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kf-9100000000-6e96b4e1addc78ebe3de
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-143.3654404
predicted
DarkChem Lite v0.1.0
[M-H]-143.1615404
predicted
DarkChem Lite v0.1.0
[M-H]-147.51176
predicted
DeepCCS 1.0 (2019)
[M+H]+143.1791404
predicted
DarkChem Lite v0.1.0
[M+H]+143.6567404
predicted
DarkChem Lite v0.1.0
[M+H]+149.90733
predicted
DeepCCS 1.0 (2019)
[M+Na]+143.3084404
predicted
DarkChem Lite v0.1.0
[M+Na]+143.2389404
predicted
DarkChem Lite v0.1.0
[M+Na]+155.81985
predicted
DeepCCS 1.0 (2019)
KEGG Compound
C02904
ChemSpider
18029
ChEBI
16053
ZINC
ZINC000028630750
Predicted Properties
PropertyValueSource
Water Solubility10.6 mg/mLALOGPS
logP1.88ALOGPS
logP1.23Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)14.61Chemaxon
pKa (Strongest Basic)-2.8Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.46 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity49.18 m3·mol-1Chemaxon
Polarizability20.48 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon