(1R,2E,7R,9S,13S)-7-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.03,7]hexadeca-2,5-diene-4,8-dione
PubChem CID: 101437129
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| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 63.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC2CCC(C2)CC2C(C)CCC12 |
| Deep Smiles | C[C@H]CCCC)C)[C@@H]CC[C@]/C=C[C@]C%12=O))O)C=CC5=O))C))))))O5)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Oxolanes |
| Scaffold Graph Node Level | OC1CCCCC2CCC(CC3C(O)CCC13)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 657.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2E,7R,9S,13S)-7-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.03,7]hexadeca-2,5-diene-4,8-dione |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C20H28O4 |
| Scaffold Graph Node Bond Level | O=C1C=CC2C(=O)CCCCC3CCC(C=C12)O3 |
| Inchi Key | DIFCOVWODQVBLT-BESYKYKSSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | japodagrone |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, CC1=CC/C(=CC)C1=O, CO, COC |
| Compound Name | (1R,2E,7R,9S,13S)-7-hydroxy-1,5,9,12,12-pentamethyl-16-oxatricyclo[11.2.1.03,7]hexadeca-2,5-diene-4,8-dione |
| Exact Mass | 332.199 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 332.199 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 332.4 |
| 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/C20H28O4/c1-12-6-8-18(3,4)15-7-9-19(5,24-15)11-14-16(21)13(2)10-20(14,23)17(12)22/h10-12,15,23H,6-9H2,1-5H3/b14-11-/t12-,15-,19+,20+/m0/s1 |
| Smiles | C[C@H]1CCC([C@@H]2CC[C@@](O2)(/C=C\3/C(=O)C(=C[C@@]3(C1=O)O)C)C)(C)C |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 1.0 |
| Egan Rule | True |
| Np Classifier Superclass | Diterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Jatropha Multifida (Plant) Rel Props:Reference:ISBN:9770972795006