3-[2-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one
PubChem CID: 129317070
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 35.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCC1CCC1C(C)CCC2CCCCC21 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | COCOC=O)C=CC[C@@H]C=C)CC[C@H][C@]6C)CCCC6C)C)))))))))))))C5 |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Lactones |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1CCC1CCOC1O |
| Classyfire Subclass | Gamma butyrolactones |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 559.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 3-[2-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.5 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H32O3 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1CC=C1CCOC1=O |
| Inchi Key | AXVHMYNDGVQIQD-WXIGMUJPSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 3.0 |
| Synonyms | coronarin d methyl ether |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C1CC(OC)OC1=O |
| Compound Name | 3-[2-[(1R,4aR,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethylidene]-5-methoxyoxolan-2-one |
| Exact Mass | 332.235 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.235 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 332.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 1.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H32O3/c1-14-7-10-17-20(2,3)11-6-12-21(17,4)16(14)9-8-15-13-18(23-5)24-19(15)22/h8,16-18H,1,6-7,9-13H2,2-5H3/t16-,17-,18?,21-/m1/s1 |
| Smiles | C[C@]12CCCC([C@H]1CCC(=C)[C@H]2CC=C3CC(OC3=O)OC)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Hedychium Coronarium (Plant) Rel Props:Reference:ISBN:9770972795006