(1S,2R,5S)-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol
PubChem CID: 101372332
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| 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 | OCC[C@H]CC[C@@H]C[C@@H]6O)))C)))))C |
| Heavy Atom Count | 12.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Monoterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 136.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,2R,5S)-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C10H20O2 |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | BINZTUGHCIRHLP-GCIYTXSZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | (+)-p-menthane-3,8-diol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1S,2R,5S)-2-(1-hydroxypropan-2-yl)-5-methylcyclohexan-1-ol |
| 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 | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C10H20O2/c1-7-3-4-9(8(2)6-11)10(12)5-7/h7-12H,3-6H2,1-2H3/t7-,8?,9+,10-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@H](C1)O)C(C)CO |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Monoterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Corymbia Citriodora (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2014.890080