4,8-beta-Epoxycaryophyllene
PubChem CID: 91749887
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| Compound Synonyms | 4,8-.beta.-Epoxycaryophyllene, FMRYSKILCWLXDC-PAPYEOQZSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 9.2 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCC3CCC3C(C1)C2 |
| Np Classifier Class | Caryophyllane sesquiterpenoids |
| Deep Smiles | C[C@@]CCC[C@]O6)C)[C@@H][C@@H]CC9))CC4)C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Oxepanes |
| Scaffold Graph Node Level | C1CC2CCC3CCC3C(C1)O2 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 309.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1R,2S,5R,8S)-1,4,4,8-tetramethyl-12-oxatricyclo[6.3.1.02,5]dodecane |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H26O |
| Scaffold Graph Node Bond Level | C1CC2CCC3CCC3C(C1)O2 |
| Inchi Key | FMRYSKILCWLXDC-PAPYEOQZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | 4,8-β-epoxy-caryophyllane, 4,8-β-epoxycaryophyllane |
| Esol Class | Soluble |
| Functional Groups | COC |
| Compound Name | 4,8-beta-Epoxycaryophyllene |
| Exact Mass | 222.198 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 222.198 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 222.37 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H26O/c1-13(2)10-12-11(13)6-9-14(3)7-5-8-15(12,4)16-14/h11-12H,5-10H2,1-4H3/t11-,12+,14+,15-/m1/s1 |
| Smiles | C[C@@]12CCC[C@@](O1)([C@H]3CC([C@@H]3CC2)(C)C)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 Cryptomeria Japonica (Plant) Rel Props:Reference:https://doi.org/10.1080/10412905.2006.9699388 - 2. Outgoing r'ship
FOUND_INto/from Polyalthia Longifolia (Plant) Rel Props:Reference:https://doi.org/10.1002/ffj.3215