(3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one
PubChem CID: 14191322
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| Compound Synonyms | SCHEMBL14947797 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CCCCC3CC2C1C |
| Np Classifier Class | Eremophilane sesquiterpenoids, Germacrane sesquiterpenoids |
| Deep Smiles | O=CO[C@H][C@@H]C5=C))C[C@]C=CCC[C@@H]6C)))))C6))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CCCCC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 421.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.4 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H20O2 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3=CCCCC3CC12 |
| Inchi Key | JCQHNWRLZMISTB-XRFFLINXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | xanthanodiene |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC=C(C)C |
| Compound Name | (3aR,4aR,5S,9aR)-4a,5-dimethyl-3-methylidene-4,5,6,7,9,9a-hexahydro-3aH-benzo[f][1]benzofuran-2-one |
| Exact Mass | 232.146 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 232.146 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 232.32 |
| 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/C15H20O2/c1-9-5-4-6-11-7-13-12(8-15(9,11)3)10(2)14(16)17-13/h6,9,12-13H,2,4-5,7-8H2,1,3H3/t9-,12+,13+,15+/m0/s1 |
| Smiles | C[C@H]1CCC=C2[C@@]1(C[C@H]3[C@@H](C2)OC(=O)C3=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 Xanthium Strumarium (Plant) Rel Props:Reference:ISBN:9788185042114