10-epi-Acor-3-en-5-one
PubChem CID: 11972552
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | 10-epi-Acor-3-en-5-one, BGHWWBSODRCFDG-UMVBOHGHSA-N |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 17.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCCCC12CCCC2 |
| Np Classifier Class | Acorane sesquiterpenoids |
| Deep Smiles | CC=CC=O)[C@]CC6))[C@H]C)CC[C@@H]5C=C)C |
| Heavy Atom Count | 16.0 |
| Classyfire Class | Organooxygen compounds |
| Scaffold Graph Node Level | OC1CCCCC12CCCC2 |
| Classyfire Subclass | Carbonyl compounds |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 364.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | (1R,4R,5R)-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-8-en-10-one |
| Veber Rule | True |
| Classyfire Superclass | Organic oxygen compounds |
| Xlogp | 3.8 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H22O |
| Scaffold Graph Node Bond Level | O=C1C=CCCC12CCCC2 |
| Inchi Key | BGHWWBSODRCFDG-UMVBOHGHSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | 10-epi-acor-3-en-5-one |
| Esol Class | Soluble |
| Functional Groups | C=C(C)C, CC(C)=CC(C)=O |
| Compound Name | 10-epi-Acor-3-en-5-one |
| Exact Mass | 218.167 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 218.167 |
| Hydrogen Bond Acceptor Count | 1.0 |
| Molecular Weight | 218.33 |
| 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/C15H22O/c1-10(2)13-6-5-12(4)15(13)8-7-11(3)9-14(15)16/h9,12-13H,1,5-8H2,2-4H3/t12-,13-,15-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@H]([C@@]12CCC(=CC2=O)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