(3R)-4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one
PubChem CID: 10105874
Connections displayed (default: 10).
Loading graph...
| Ghose Rule | True |
|---|---|
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | CC1CCC2(CC1)CCC1CCCCC12 |
| Deep Smiles | COcccO)ccc6)CC[C@]5CCC=O)C=C6 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2(CC1)CCC1CCCCC12 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 376.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (3R)-4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.5 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H16O3 |
| Scaffold Graph Node Bond Level | O=C1C=CC2(CC1)CCc1ccccc12 |
| Inchi Key | MVYJADZNMQXLJB-HNNXBMFYSA-N |
| Silicos It Class | Soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | cannabispirenone |
| Esol Class | Soluble |
| Functional Groups | CC(=O)C=CC, cO, cOC |
| Compound Name | (3R)-4-hydroxy-6-methoxyspiro[1,2-dihydroindene-3,4'-cyclohex-2-ene]-1'-one |
| Exact Mass | 244.11 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 244.11 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 244.28 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H16O3/c1-18-12-8-10-2-5-15(14(10)13(17)9-12)6-3-11(16)4-7-15/h3,6,8-9,17H,2,4-5,7H2,1H3/t15-/m0/s1 |
| Smiles | COC1=CC2=C(C(=C1)O)[C@@]3(CCC(=O)C=C3)CC2 |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:https://www.ncbi.nlm.nih.gov/pubmed/28165233