(1S,4S,7S)-1,3',3',4-tetramethylspiro[2,3,4,5,6,8-hexahydro-1H-azulene-7,2'-oxirane]
PubChem CID: 92288133
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 12.5 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3(CC3)CC2C1 |
| Np Classifier Class | Guaiane sesquiterpenoids |
| Deep Smiles | C[C@H]CC[C@@]CC=C7CC[C@@H]5C)))))))OC3C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Epoxides |
| Scaffold Graph Node Level | C1CC2CCCC3(CO3)CC2C1 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 352.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4S,7S)-1,3',3',4-tetramethylspiro[2,3,4,5,6,8-hexahydro-1H-azulene-7,2'-oxirane] |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 2.8 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2=C(C1)CC1(CCC2)CO1 |
| Inchi Key | UNUMEFUKAQEVMS-PGUXBMHVSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | epoxyguaiene |
| Esol Class | Soluble |
| Functional Groups | CC(C)=C(C)C, CC1(C)O[C@]1(C)C |
| Compound Name | (1S,4S,7S)-1,3',3',4-tetramethylspiro[2,3,4,5,6,8-hexahydro-1H-azulene-7,2'-oxirane] |
| Exact Mass | 220.183 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 220.183 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 220.35 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-10-5-6-12-11(2)7-8-15(9-13(10)12)14(3,4)16-15/h10-11H,5-9H2,1-4H3/t10-,11-,15-/m0/s1 |
| Smiles | C[C@H]1CCC2=C1C[C@@]3(CC[C@@H]2C)C(O3)(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 Cyperus Rotundus (Plant) Rel Props:Reference:ISBN:9788185042053