7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde
PubChem CID: 20055834
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| Compound Synonyms | Coronarin B, 7-(Decahydro-5,5,8a-trimethyl-2-methylene-1-naphthalenyl)-4,7-dihydro-3-hydroxy-3H-1,2-dioxepin-5-carboxaldehyde, AKOS032961654, FS-10215 |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2CCCCC2C1C1CCCCCC1 |
| Np Classifier Class | Labdane diterpenoids |
| Deep Smiles | O=CC=CCOOCC7)O))))[C@H]C=C)CC[C@@H][C@]6C)CCCC6C)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | CC1CCC2CCCCC2C1C1CCCCOO1 |
| Classyfire Subclass | Diterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 550.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 4.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H30O4 |
| Scaffold Graph Node Bond Level | C=C1CCC2CCCCC2C1C1C=CCCOO1 |
| Inchi Key | FTQNGEYQJGYGFY-BRMFVYFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | coronarin b |
| Esol Class | Moderately soluble |
| Functional Groups | C=C(C)C, CC=C(C)C=O, COOC(C)O |
| Compound Name | 7-[(1S,4aS,8aS)-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-hydroxy-4,7-dihydro-3H-dioxepine-5-carbaldehyde |
| Exact Mass | 334.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 334.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 334.4 |
| 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/C20H30O4/c1-13-6-7-16-19(2,3)8-5-9-20(16,4)18(13)15-10-14(12-21)11-17(22)24-23-15/h10,12,15-18,22H,1,5-9,11H2,2-4H3/t15?,16-,17?,18+,20-/m0/s1 |
| Smiles | C[C@]12CCCC([C@@H]1CCC(=C)[C@@H]2C3C=C(CC(OO3)O)C=O)(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:https://www.ncbi.nlm.nih.gov/pubmed/18932088