(3aS,4aR,5R,5aS,6aS)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one
PubChem CID: 133556403
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3CC3CC2C1C |
| Np Classifier Class | Carabrane sesquiterpenoids |
| Deep Smiles | CCCC[C@@H][C@@H][C@@]3C)C[C@H][C@@H]C6)C=C)C=O)O5)))))))))))O |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3CC3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 403.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,4aR,5R,5aS,6aS)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O3 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3CC3CC12 |
| Inchi Key | MTIXBBDFRVGBOQ-GNKGPDPNSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | carabrol |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CO |
| Compound Name | (3aS,4aR,5R,5aS,6aS)-5-(3-hydroxybutyl)-5a-methyl-3-methylidene-3a,4,4a,5,6,6a-hexahydrocyclopropa[f][1]benzofuran-2-one |
| Exact Mass | 250.157 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 250.157 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 250.33 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H22O3/c1-8(16)4-5-11-12-6-10-9(2)14(17)18-13(10)7-15(11,12)3/h8,10-13,16H,2,4-7H2,1,3H3/t8?,10-,11+,12+,13-,15-/m0/s1 |
| Smiles | CC(CC[C@@H]1[C@@H]2[C@]1(C[C@H]3[C@@H](C2)C(=C)C(=O)O3)C)O |
| 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 Carpesium Abrotanoides (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/12221601