(1S,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol
PubChem CID: 10879261
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| Compound Synonyms | SCHEMBL385019, MLWFPIRGSGERCY-MYZSUADSSA-N, (1S,2R,4aS,8aS)-1-(Hydroxymethyl)-2,5,5,8a-tetramethyl-decahydro-naphthalen-2-ol, (1S,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol |
|---|---|
| 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 | C1CCC2CCCCC2C1 |
| Np Classifier Class | Brasilane sesquiterpenoids, Drimane sesquiterpenoids |
| Deep Smiles | OC[C@H][C@]C)O)CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Alcohols and polyols |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 299.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.9 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H28O2 |
| Scaffold Graph Node Bond Level | C1CCC2CCCCC2C1 |
| Inchi Key | MLWFPIRGSGERCY-MYZSUADSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | driman-8,11-diol |
| Esol Class | Soluble |
| Functional Groups | CO |
| Compound Name | (1S,2R,4aS,8aS)-1-(hydroxymethyl)-2,5,5,8a-tetramethyl-decahydronaphthalen-2-ol |
| Exact Mass | 240.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 240.209 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 240.38 |
| 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/C15H28O2/c1-13(2)7-5-8-14(3)11(13)6-9-15(4,17)12(14)10-16/h11-12,16-17H,5-10H2,1-4H3/t11-,12+,14-,15+/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CC[C@@]([C@@H]2CO)(C)O)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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FOUND_INto/from Nicotiana Tabacum (Plant) Rel Props:Reference:ISBN:9788185042084