p-Menthane-1,3-diol
PubChem CID: 524005
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| Compound Synonyms | p-Menthane-1,3-diol, 1612-98-2, 1-methyl-4-propan-2-ylcyclohexane-1,3-diol, (1S,3R,4R)-p-Menthane-1,3-diol, Mentholol, 1-Hydroxymenthol, SCHEMBL1870838, DTXSID20335240, CHEBI:179554, IIZCEIWXLSJQFP-UHFFFAOYSA-N, 4-Isopropyl-1-methyl-1,3-cyclohexanediol, 4-Isopropyl-1-methyl-1,3-cyclohexanediol #, 1-methyl-4-(propan-2-yl)cyclohexane-1,3-diol, 1,3-Cyclohexanediol, 1-methyl-4-(1-methylethyl) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 40.5 |
| Hydrogen Bond Donor Count | 2.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids, Monocyclic monoterpenoids |
| Deep Smiles | CCCCCCCC6O)))C)O)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Description | Isolated from peppermint oil. (1S,3R,4R)-p-Menthane-1,3-diol is found in herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 156.0 |
| Database Name | fooddb_chem_all;hmdb_chem_all;imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 1-methyl-4-propan-2-ylcyclohexane-1,3-diol |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.6 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | IIZCEIWXLSJQFP-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | (-)-(1S,3R,4S)-1-Hydroxymenthol, 1-Hydroxymenthol, p-menthane-1,3-diol |
| Substituent Name | Menthane monoterpenoid, Monocyclic monoterpenoid, Cyclohexanol, Tertiary alcohol, Cyclic alcohol, Secondary alcohol, Hydrocarbon derivative, Organooxygen compound, Alcohol, Aliphatic homomonocyclic compound |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | p-Menthane-1,3-diol |
| Kingdom | Organic compounds |
| Exact Mass | 172.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 172.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 172.26 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2/c1-7(2)8-4-5-10(3,12)6-9(8)11/h7-9,11-12H,4-6H2,1-3H3 |
| Smiles | CC(C)C1CCC(CC1O)(C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Taxonomy Direct Parent | Menthane monoterpenoids |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Piper Aduncum (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611 - 2. Outgoing r'ship
FOUND_INto/from Piper Betle (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.2730090611