Cannabitriol
PubChem CID: 11551959
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Cannabitriol, 11003-36-4, DTXSID80911448, 6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol, 6H-Dibenzo(b,d)pyran-1,9,10-triol, 7,8,9,10-tetrahydro-6,6,9-trimethyl-3-pentyl- (VAN), 6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo(c)chromene-1,9,10-triol, SCHEMBL20911332, DTXCID90223024, 6H-Dibenzo(b,d)pyran-1,9,10-triol, 7,8,9,10-tetrahydro-6,6,9-trimethyl-3-pentyl-, 6H-Dibenzo(b,d)pyran-1,9,10-triol, 7,8,9,10-tetrahydro-6,6,9-trimethyl-3-pentyl-(VAN) |
|---|---|
| Ghose Rule | True |
| Classyfire Kingdom | Organic compounds |
| Topological Polar Surface Area | 69.9 |
| Hydrogen Bond Donor Count | 3.0 |
| Pfizer 3 75 Rule | False |
| Scaffold Graph Level | C1CCC2C(C1)CCC1CCCCC12 |
| Np Classifier Class | Cannabinoids |
| Deep Smiles | CCCCCcccO)ccc6)OCC=C6CO)CCC6))C)O)))))C)C |
| Heavy Atom Count | 25.0 |
| Classyfire Class | Benzopyrans |
| Scaffold Graph Node Level | C1CCC2C(C1)COC1CCCCC12 |
| Classyfire Subclass | 1-benzopyrans |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 526.0 |
| Database Name | imppat_phytochem;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6,6,9-trimethyl-3-pentyl-8,10-dihydro-7H-benzo[c]chromene-1,9,10-triol |
| Veber Rule | True |
| Classyfire Superclass | Organoheterocyclic compounds |
| Xlogp | 3.1 |
| Gsk 4 400 Rule | True |
| Molecular Formula | C21H30O4 |
| Scaffold Graph Node Bond Level | c1ccc2c(c1)OCC1=C2CCCC1 |
| Inchi Key | ZLYNXDIDWUWASO-UHFFFAOYSA-N |
| Silicos It Class | Moderately soluble |
| Rotatable Bond Count | 4.0 |
| Synonyms | cannabitriol |
| Esol Class | Soluble |
| Functional Groups | CO, cC(C)=C(C)C, cO, cOC |
| Compound Name | Cannabitriol |
| Exact Mass | 346.214 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 346.214 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 346.5 |
| Gi Absorption | True |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Lipinski Rule Of 5 | True |
| Inchi | InChI=1S/C21H30O4/c1-5-6-7-8-13-11-15(22)18-16(12-13)25-20(2,3)14-9-10-21(4,24)19(23)17(14)18/h11-12,19,22-24H,5-10H2,1-4H3 |
| Smiles | CCCCCC1=CC(=C2C(=C1)OC(C3=C2C(C(CC3)(C)O)O)(C)C)O |
| Np Classifier Biosynthetic Pathway | Polyketides, Terpenoids |
| 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:9788171360536