allo-Aromadendrene epoxide
PubChem CID: 91746712
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| Compound Synonyms | allo-Aromadendrene epoxide, XPGWKKLDFXNBPJ-PVNZKTJZSA-N, Q67879602 |
|---|---|
| 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 | C1CC2C3CC3CCC3(CC3)C2C1 |
| Np Classifier Class | Aromadendrane sesquiterpenoids |
| Deep Smiles | CCCCCC5[C@@H][C@@H]C3C)C))CCC7OC3 |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Prenol lipids |
| Scaffold Graph Node Level | C1CC2C3CC3CCC3(CO3)C2C1 |
| Classyfire Subclass | Sesquiterpenoids |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 334.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1aS,7S,7bR)-1,1,7-trimethylspiro[2,3,4a,5,6,7,7a,7b-octahydro-1aH-cyclopropa[e]azulene-4,2'-oxirane] |
| Veber Rule | True |
| Classyfire Superclass | Lipids and lipid-like molecules |
| Xlogp | 3.7 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H24O |
| Scaffold Graph Node Bond Level | C1CC2C3CC3CCC3(CO3)C2C1 |
| Inchi Key | XPGWKKLDFXNBPJ-PVNZKTJZSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 0.0 |
| Synonyms | allo-aromadendrene epoxide, allo-aromadrene epoxide, epoxi-allo-aromadendrene, epoxy-allo-alloaromadendrene |
| Esol Class | Soluble |
| Functional Groups | CC1(C)CO1 |
| Compound Name | allo-Aromadendrene epoxide |
| 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 | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H24O/c1-9-4-5-10-12(9)13-11(14(13,2)3)6-7-15(10)8-16-15/h9-13H,4-8H2,1-3H3/t9-,10?,11-,12?,13-,15?/m0/s1 |
| Smiles | C[C@H]1CCC2C1[C@@H]3[C@@H](C3(C)C)CCC24CO4 |
| Np Classifier Biosynthetic Pathway | Terpenoids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Sesquiterpenoids |
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