(3R,4aR,5S,6R,8aR)-3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 100980004
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 76.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC(CCC2CCCC3CCCCC32)C1 |
| Np Classifier Class | Colensane and Clerodane diterpenoids |
| Deep Smiles | CC=O)O[C@H]C=CC=O)O))[C@][C@H]C6)[C@@]C)CCccocc5)))))))[C@@H]CC6))C))))C |
| Heavy Atom Count | 27.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CCC2C(C1)CCCC2CCC1CCOC1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 626.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3R,4aR,5S,6R,8aR)-3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.9 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C22H30O5 |
| Scaffold Graph Node Bond Level | C1=CC2CCCC(CCc3ccoc3)C2CC1 |
| Inchi Key | YIWQRXOLZOSKOP-POUUYTLGSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 6.0 |
| Synonyms | 2α-acetoxyhardwickiic acid |
| Esol Class | Moderately soluble |
| Functional Groups | CC(=O)OC, CC=C(C)C(=O)O, coc |
| Compound Name | (3R,4aR,5S,6R,8aR)-3-acetyloxy-5-[2-(furan-3-yl)ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Exact Mass | 374.209 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 374.209 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 374.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 5.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C22H30O5/c1-14-5-8-22(4)18(20(24)25)11-17(27-15(2)23)12-19(22)21(14,3)9-6-16-7-10-26-13-16/h7,10-11,13-14,17,19H,5-6,8-9,12H2,1-4H3,(H,24,25)/t14-,17+,19-,21+,22+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=COC=C3)C[C@H](C=C2C(=O)O)OC(=O)C)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 Grangea Maderaspatana (Plant) Rel Props:Reference:ISBN:9788172361792