11-Epi-6,10-epoxybisabol-2-en-12-al
PubChem CID: 91747472
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| Compound Synonyms | HAICQTPYRLMCFN-ZOHUBXJXSA-N, 11-epi-6,10-epoxybisabol-2-en-12-al |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 26.3 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2CCCCC2CC1 |
| Deep Smiles | O=CCCCC[C@@H]CCO7)CCC)C=C6))))))C)))))C |
| Heavy Atom Count | 17.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CCC2CCCCC2OC1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 297.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | 2-[(5S)-5,8-dimethyl-2,3,4,5,5a,8,9,9a-octahydro-1-benzoxepin-2-yl]propanal |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O2 |
| Scaffold Graph Node Bond Level | C1=CC2CCCCOC2CC1 |
| Inchi Key | HAICQTPYRLMCFN-ZOHUBXJXSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 2.0 |
| Synonyms | 11-epi-6,10-epoxybisabol-2-en-12-al |
| Esol Class | Soluble |
| Functional Groups | CC=CC, CC=O, COC |
| Compound Name | 11-Epi-6,10-epoxybisabol-2-en-12-al |
| Exact Mass | 236.178 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 236.178 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 236.35 |
| 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/C15H24O2/c1-10-4-6-13-11(2)5-7-14(12(3)9-16)17-15(13)8-10/h4,6,9-15H,5,7-8H2,1-3H3/t10?,11-,12?,13?,14?,15?/m0/s1 |
| Smiles | C[C@H]1CCC(OC2C1C=CC(C2)C)C(C)C=O |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Lantana Camara (Plant) Rel Props:Reference:https://doi.org/10.1002/(sici)1099-1026(199901/02)14:1<15::aid-ffj777>3.0.co;2-m