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
- Levomenthol p-Menthane-3,-8-diol
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 143.3654404 predictedDarkChem Lite v0.1.0 [M-H]- 143.1615404 predictedDarkChem Lite v0.1.0 [M-H]- 147.51176 predictedDeepCCS 1.0 (2019) [M+H]+ 143.1791404 predictedDarkChem Lite v0.1.0 [M+H]+ 143.6567404 predictedDarkChem Lite v0.1.0 [M+H]+ 149.90733 predictedDeepCCS 1.0 (2019) [M+Na]+ 143.3084404 predictedDarkChem Lite v0.1.0 [M+Na]+ 143.2389404 predictedDarkChem Lite v0.1.0 [M+Na]+ 155.81985 predictedDeepCCS 1.0 (2019) - External Links
- KEGG Compound
- C02904
- ChemSpider
- 18029
- ChEBI
- 16053
- ZINC
- ZINC000028630750
- Predicted Properties
Property Value Source Water Solubility 10.6 mg/mL ALOGPS logP 1.88 ALOGPS logP 1.23 Chemaxon logS -1.2 ALOGPS pKa (Strongest Acidic) 14.61 Chemaxon pKa (Strongest Basic) -2.8 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 40.46 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 49.18 m3·mol-1 Chemaxon Polarizability 20.48 Å3 Chemaxon Number of Rings 1 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon