Cannabicoumaronone
PubChem CID: 625303
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| Compound Synonyms | Cannabicoumaronone, 70474-97-4, 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo(6.3.1.04,12)dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one, 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one, SCHEMBL13214168, DTXSID701021177, NS00076542, 4-(3,4-Dihydro-4,4-dimethyl-7-pentylfuro[4,3,2-de][1]benzopyran-3-yl)-2-butanone, 4-(4,4-Dimethyl-7-pentyl-3,4-dihydrofuro[4,3,2-de]chromen-3-yl)-2-butanone # |
|---|---|
| Ghose Rule | False |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 39.4 |
| Hydrogen Bond Donor Count | 0.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CC2CCCC3CCC(C1)C23 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccOCC)C)Ccc6cc%10)oc5)))))CCC=O)C |
| Heavy Atom Count | 24.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CC2OCCC3COC(C1)C32 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 444.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 4-(6,6-dimethyl-10-pentyl-2,7-dioxatricyclo[6.3.1.04,12]dodeca-1(12),3,8,10-tetraen-5-yl)butan-2-one |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 5.2 |
| Gsk 4 400 Rule | False |
| Molecular Formula | C21H28O3 |
| Scaffold Graph Node Bond Level | c1cc2c3c(coc3c1)CCO2 |
| Inchi Key | CSSYBWPIBDITMG-UHFFFAOYSA-N |
| Silicos It Class | Poorly soluble |
| Rotatable Bond Count | 7.0 |
| Synonyms | cannabicoumaronone, cannabicumoronone |
| Esol Class | Moderately soluble |
| Functional Groups | CC(C)=O, cOC, coc |
| Compound Name | Cannabicoumaronone |
| Exact Mass | 328.204 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 328.204 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 328.4 |
| 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/C21H28O3/c1-5-6-7-8-15-11-18-20-16(13-23-18)17(10-9-14(2)22)21(3,4)24-19(20)12-15/h11-13,17H,5-10H2,1-4H3 |
| Smiles | CCCCCC1=CC2=C3C(=C1)OC(C(C3=CO2)CCC(=O)C)(C)C |
| Np Classifier Biosynthetic Pathway | Polyketides |
| Defined Bond Stereocenter Count | 0.0 |
| Egan Rule | True |
| Np Classifier Superclass | Meroterpenoids |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Reference:ISBN:9788172363130; ISBN:9788185042084