(4As,5s,6r,8ar)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 42433548
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| Compound Synonyms | (4as,5s,6r,8ar)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC(CCC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | O=COCC=C5)CC[C@@]C)[C@H]C)CC[C@@][C@H]6CCC=C6C=O)O)))))))C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | OC1CC(CCC2CCCC3CCCCC32)CO1 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 617.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (4aS,5S,6R,8aR)-5,6,8a-trimethyl-5-[2-(5-oxo-2H-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.4 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=C(CCC2CCCC3C=CCCC32)CO1 |
| Inchi Key | FEOFLRVZBOQGQA-GODCRWGESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | clerodermic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CC(=O)OC1, CC=C(C)C(=O)O |
| Compound Name | (4As,5s,6r,8ar)-5,6,8a-trimethyl-5-[2-(5-oxo-2h-furan-3-yl)ethyl]-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| 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/C20H28O4/c1-13-7-9-20(3)15(18(22)23)5-4-6-16(20)19(13,2)10-8-14-11-17(21)24-12-14/h5,11,13,16H,4,6-10,12H2,1-3H3,(H,22,23)/t13-,16+,19+,20+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@H]([C@@]1(C)CCC3=CC(=O)OC3)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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FOUND_INto/from Volkameria Inermis (Plant) Rel Props:Reference:ISBN:9788172361150; ISBN:9788185042145