Isocannabispiran
PubChem CID: 154496776
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| Compound Synonyms | Isocannabispiran, 3FX4AH2PVW, UNII-3FX4AH2PVW, 72468-78-1, Spiro(cyclohexane-1,1'-(1H)inden)-4-one, 2',3'-dihydro-5'-hydroxy-7'-methoxy-, XCA46878 |
|---|---|
| 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)ccc6CCCC=O)CC6)))))CC5 |
| Heavy Atom Count | 18.0 |
| Classyfire Class | Indanes |
| Scaffold Graph Node Level | OC1CCC2(CC1)CCC1CCCCC12 |
| Classyfire Subclass | Indan-1-spirocyclohexanes |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 329.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-hydroxy-4-methoxyspiro[1,2-dihydroindene-3,4'-cyclohexane]-1'-one |
| Veber Rule | True |
| Classyfire Superclass | Benzenoids |
| Xlogp | 2.3 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C15H18O3 |
| Scaffold Graph Node Bond Level | O=C1CCC2(CC1)CCc1ccccc12 |
| Inchi Key | ZKJMXTKGSQHXEC-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 1.0 |
| Synonyms | isocannabispiran |
| Esol Class | Soluble |
| Functional Groups | CC(C)=O, cO, cOC |
| Compound Name | Isocannabispiran |
| Exact Mass | 246.126 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 246.126 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 246.3 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C15H18O3/c1-18-13-9-12(17)8-10-2-5-15(14(10)13)6-3-11(16)4-7-15/h8-9,17H,2-7H2,1H3 |
| Smiles | COC1=CC(=CC2=C1C3(CCC(=O)CC3)CC2)O |
| Np Classifier Biosynthetic Pathway | Alkaloids |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042114