Acora-2,4-diene
PubChem CID: 6428366
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| Compound Synonyms | Acora-2,4-diene, ZQMYLSWMANINAL-ZNMIVQPWSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 0.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2(CC1)CCCC2 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC=CC[C@@]C=C6))[C@@H]C)CC[C@@H]5CC)C |
| Heavy Atom Count | 15.0 |
| Classyfire Class | Unsaturated hydrocarbons |
| Scaffold Graph Node Level | C1CCC2(CC1)CCCC2 |
| Classyfire Subclass | Branched unsaturated hydrocarbons |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 295.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1S,4R,5S)-1,8-dimethyl-4-propan-2-ylspiro[4.5]deca-7,9-diene |
| Veber Rule | True |
| Classyfire Superclass | Hydrocarbons |
| Xlogp | 5.1 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C15H24 |
| Scaffold Graph Node Bond Level | C1=CCC2(C=C1)CCCC2 |
| Inchi Key | ZQMYLSWMANINAL-ZNMIVQPWSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | acora-2,4-diene, acora-2,4-diene 10 epimer |
| Esol Class | Moderately soluble |
| Functional Groups | CC1=CCCC=C1 |
| Compound Name | Acora-2,4-diene |
| Exact Mass | 204.188 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 204.188 |
| Hydrogen Bond Acceptor Count | 0.0 |
| Molecular Weight | 204.35 |
| Gi Absorption | False |
| 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/C15H24/c1-11(2)14-6-5-13(4)15(14)9-7-12(3)8-10-15/h7-9,11,13-14H,5-6,10H2,1-4H3/t13-,14+,15-/m0/s1 |
| Smiles | C[C@H]1CC[C@@H]([C@@]12CC=C(C=C2)C)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 Chrysopogon Zizanioides (Plant) Rel Props:Reference:ISBN:9788171360536