4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol
PubChem CID: 186702
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol, 62014-81-7, 58506-22-2, (1R,2R,4S)-p-Menthane-1,2,8-triol, 1,2-Cyclohexanediol, 4-(1-hydroxy-1-methylethyl)-1-methyl-, (4alpha)-p-Menthane-1alpha,2beta,8-triol, Oprea1_854877, DTXSID30974063, CHEBI:171752, AKOS022184634, DB-343987, 4-(1-hydroxy-1-methylethyl)-1-methyl-1,2-cyclohexanediol |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 60.7 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Menthane monoterpenoids |
| Deep Smiles | OCCCCCC6C)O))))CO)C)C |
| Heavy Atom Count | 13.0 |
| Classyfire Class | Prenol lipids |
| Description | Constituent of fruit of Carum carvi (caraway). (1R,2R,4S)-p-Menthane-1,2,8-triol is found in fats and oils and herbs and spices. |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 191.0 |
| Database Name | cmaup_ingredients;fooddb_chem_all;hmdb_chem_all;imppat_phytochem;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(2-hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
| Prediction Hob | 1.0 |
| Class | Prenol lipids |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 0.2 |
| Superclass | Lipids and lipid-like molecules |
| Subclass | Monoterpenoids |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O3 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KANCZQSRUGHECB-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Fcsp3 | 1.0 |
| Rotatable Bond Count | 1.0 |
| State | Solid |
| Synonyms | HPMCD Compound, p-menthane-1,2,8-triol |
| Esol Class | Very soluble |
| Functional Groups | CO |
| Compound Name | 4-(2-Hydroxypropan-2-yl)-1-methylcyclohexane-1,2-diol |
| Kingdom | Organic compounds |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 188.141 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 188.141 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 188.26 |
| 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 |
| Esol | -1.0735553999999998 |
| Inchi | InChI=1S/C10H20O3/c1-9(2,12)7-4-5-10(3,13)8(11)6-7/h7-8,11-13H,4-6H2,1-3H3 |
| Smiles | CC1(CCC(CC1O)C(C)(C)O)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 Alstonia Scholaris (Plant) Rel Props:Reference:ISBN:9770972795006; ISBN:9788172361150; ISBN:9788185042145 - 2. Outgoing r'ship
FOUND_INto/from Glehnia Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all