(1R,4R,5R,6R,7S)-2-methyl-8-methylidene-5-propan-2-yltricyclo[4.4.0.02,7]decan-4-ol
PubChem CID: 101412242
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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 | CC1CCC2C3CCCC2C13 |
| Np Classifier Class | Copaane sesquiterpenoids |
| Deep Smiles | CC[C@H][C@H]O)CC[C@H][C@@H]6[C@H]4C=C)CC6))))))C)))))C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2C3CCCC2C13 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 332.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (1R,4R,5R,6R,7S)-2-methyl-8-methylidene-5-propan-2-yltricyclo[4.4.0.02,7]decan-4-ol |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C=C1CCC2C3CCCC2C13 |
| Inchi Key | ORAACLXPCXANOZ-LOGRNBMNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | β-copaene-4- α-ol, β-copaene-4α-ol |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CO |
| Compound Name | (1R,4R,5R,6R,7S)-2-methyl-8-methylidene-5-propan-2-yltricyclo[4.4.0.02,7]decan-4-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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-8(2)12-11(16)7-15(4)10-6-5-9(3)14(15)13(10)12/h8,10-14,16H,3,5-7H2,1-2,4H3/t10-,11-,12+,13+,14-,15?/m1/s1 |
| Smiles | CC(C)[C@H]1[C@@H](CC2([C@H]3[C@@H]1[C@H]2C(=C)CC3)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 Cinnamomum Tamala (Plant) Rel Props:Reference:https://doi.org/10.1080/0972060x.2012.10644123 - 2. Outgoing r'ship
FOUND_INto/from Rhaponticum Repens (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.1568