(4Ar,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
PubChem CID: 12067196
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| Compound Synonyms | (4Ar,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCC(C)C2C1 |
| Np Classifier Class | Cadinane sesquiterpenoids |
| Deep Smiles | C=CCC[C@H][C@H][C@H]6CC=O)C=C6)C))))))CC)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCCC2CCC(O)CC12 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 348.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (4aR,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | C=C1CCCC2C=CC(=O)CC12 |
| Inchi Key | QUTSKAAVYUOEQA-IHRRRGAJSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cadina-4,10(15)-dien-3-one, cadina-4-10(15)–dien-3-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(=O)C(C)=CC |
| Compound Name | (4Ar,5S,8aR)-3-methyl-8-methylidene-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O/c1-9(2)12-6-5-10(3)13-8-15(16)11(4)7-14(12)13/h7,9,12-14H,3,5-6,8H2,1-2,4H3/t12-,13-,14-/m0/s1 |
| Smiles | CC1=C[C@H]2[C@@H](CCC(=C)[C@@H]2CC1=O)C(C)C |
| 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 Alangium Salviifolium (Plant) Rel Props:Reference:https://doi.org/10.5650/jos.ess14059 - 2. Outgoing r'ship
FOUND_INto/from Lavandula Intermedia (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2008.9700043