(1S,2S,3S,5S)-2-ethenyl-2-methyl-3,5-bis(prop-1-en-2-yl)cyclohexan-1-ol
PubChem CID: 101297681
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 20.2 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCCCC1 |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)[C@@H]O)C[C@H]C[C@H]6C=C)C))))C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCCCC1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 315.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1S,2S,3S,5S)-2-ethenyl-2-methyl-3,5-bis(prop-1-en-2-yl)cyclohexan-1-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CCCCC1 |
| Inchi Key | YFNGGCSSPZBZRN-AJNGGQMLSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | beta-elemen-9beta-ol |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, C=CC, CO |
| Compound Name | (1S,2S,3S,5S)-2-ethenyl-2-methyl-3,5-bis(prop-1-en-2-yl)cyclohexan-1-ol |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| 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/C15H24O/c1-7-15(6)13(11(4)5)8-12(10(2)3)9-14(15)16/h7,12-14,16H,1-2,4,8-9H2,3,5-6H3/t12-,13-,14-,15-/m0/s1 |
| Smiles | CC(=C)[C@H]1C[C@H]([C@]([C@H](C1)O)(C)C=C)C(=C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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