[(3aR,4R,6S,7S,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate
PubChem CID: 102117092
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CCCCC2C1C |
| Np Classifier Class | Elemane sesquiterpenoids |
| Deep Smiles | C=C[C@]C)C[C@@H]OC=O)C)))[C@@H][C@@H][C@H]6C=C)C)))OC=O)C5=C |
| Heavy Atom Count | 21.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CCCCC21 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 533.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | [(3aR,4R,6S,7S,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C17H22O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CCCCC12 |
| Inchi Key | OTDCMOJEHBGCAO-WVCIDPQESA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | elemanolide |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, C=C1CCOC1=O, C=CC, CC(=O)OC |
| Compound Name | [(3aR,4R,6S,7S,7aR)-6-ethenyl-6-methyl-3-methylidene-2-oxo-7-prop-1-en-2-yl-4,5,7,7a-tetrahydro-3aH-1-benzofuran-4-yl] acetate |
| Exact Mass | 290.152 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 290.152 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 290.4 |
| 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/C17H22O4/c1-7-17(6)8-12(20-11(5)18)13-10(4)16(19)21-15(13)14(17)9(2)3/h7,12-15H,1-2,4,8H2,3,5-6H3/t12-,13-,14-,15+,17-/m1/s1 |
| Smiles | CC(=C)[C@@H]1[C@@H]2[C@@H]([C@@H](C[C@@]1(C)C=C)OC(=O)C)C(=C)C(=O)O2 |
| 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 Cichorium Endivia (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/18827387