(4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-(3-oxobutyl)-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 101324816
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 54.4 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)CC[C@@]C)[C@H]C)CC[C@@][C@@H]6CCC=C6C=O)O)))))))C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | C1CCC2CCCCC2C1 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 479.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-(3-oxobutyl)-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C18H28O3 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCC2CC1 |
| Inchi Key | QWBXOCNPBJFCSB-ZYUBPSHWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | kolavonic acid |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC=C(C)C(=O)O |
| Compound Name | (4aR,5S,6R,8aR)-5,6,8a-trimethyl-5-(3-oxobutyl)-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Exact Mass | 292.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 292.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 292.4 |
| 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/C18H28O3/c1-12-8-10-18(4)14(16(20)21)6-5-7-15(18)17(12,3)11-9-13(2)19/h6,12,15H,5,7-11H2,1-4H3,(H,20,21)/t12-,15-,17+,18+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC(=O)C)CCC=C2C(=O)O)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
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