(3aS,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione
PubChem CID: 101277345
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.9 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CC2CC3(CC3)C3CCC(C)C3CC2C1C |
| Np Classifier Class | Pseudoguaiane sesquiterpenoids |
| Deep Smiles | C=CC=O)O[C@@H][C@@H]5C[C@]C)C=O)CC[C@H]5[C@@]C%10)OC3 |
| Heavy Atom Count | 19.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1C(O)OC2CC3(CO3)C3CCC(O)C3CC21 |
| Classyfire Subclass | Terpene lactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 510.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 5.0 |
| Iupac Name | (3aS,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 1.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O4 |
| Scaffold Graph Node Bond Level | C=C1C(=O)OC2CC3(CO3)C3CCC(=O)C3CC12 |
| Inchi Key | ZUJXAQRTUWTDAU-QPTZUFNXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | pulicariolide |
| Esol Class | Soluble |
| Functional Groups | C=C1CCOC1=O, CC(C)=O, C[C@@]1(C)CO1 |
| Compound Name | (3aS,5R,5aR,8aS,9aR)-8a-methyl-1-methylidenespiro[4,5a,6,7,9,9a-hexahydro-3aH-azuleno[6,7-b]furan-5,2'-oxirane]-2,8-dione |
| Exact Mass | 262.121 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 262.121 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 262.3 |
| 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/C15H18O4/c1-8-9-5-14(2)11(3-4-12(14)16)15(7-18-15)6-10(9)19-13(8)17/h9-11H,1,3-7H2,2H3/t9-,10+,11-,14+,15+/m1/s1 |
| Smiles | C[C@]12C[C@H]3[C@H](C[C@@]4([C@@H]1CCC2=O)CO4)OC(=O)C3=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 Pulicaria Undulata (Plant) Rel Props:Reference:ISBN:9788185042114