Bicyclo[4.4.0]dec-2-ene-4-ol, 2-methyl-9-(prop-1-en-3-ol-2-yl)-
PubChem CID: 535256
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| Compound Synonyms | JPHVROHPIMQMJI-UHFFFAOYSA-N, Bicyclo[4.4.0]dec-2-ene-4-ol, 2-methyl-9-(prop-1-en-3-ol-2-yl)-, 6-[1-(Hydroxymethyl)vinyl]-4,8a-dimethyl-1,2,4a,5,6,7,8,8a-octahydro-2-naphthalenol # |
|---|---|
| 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 | Eudesmane sesquiterpenoids |
| Deep Smiles | OCC=C)CCCCCC6)C=CCC6)O)))C)))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 345.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(3-hydroxyprop-1-en-2-yl)-4,8a-dimethyl-2,4a,5,6,7,8-hexahydro-1H-naphthalen-2-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | JPHVROHPIMQMJI-UHFFFAOYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | bicyclo[4,4,0]dec-2-ene-4-ol,2-methyl-9-[prop-1-en-3-ol-2-yl] |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC=C(C)C, CO |
| Compound Name | Bicyclo[4.4.0]dec-2-ene-4-ol, 2-methyl-9-(prop-1-en-3-ol-2-yl)- |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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/C15H24O2/c1-10-6-13(17)8-15(3)5-4-12(7-14(10)15)11(2)9-16/h6,12-14,16-17H,2,4-5,7-9H2,1,3H3 |
| Smiles | CC1=CC(CC2(C1CC(CC2)C(=C)CO)C)O |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Aquilaria Sinensis (Plant) Rel Props:Reference:https://doi.org/10.3390/molecules16064884