Cannabichromenate
PubChem CID: 54740355
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| Compound Synonyms | cannabichromenate, (+)-cannabichromenate, cannabichromenic acid(1-), CBCA, CHEBI:167554, 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromene-6-carboxylate, 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-1-benzopyran-6-carboxylate, 5-hydroxy-2-methyl-2-(4-methylpent-3-en-1-yl)-7-pentyl-2H-chromene-6-carboxylate, 5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentyl-chromene-6-carboxylic acid, HRHJHXJQMNWQTF-UHFFFAOYSA-M |
|---|---|
| Topological Polar Surface Area | 69.6 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 534.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-carboxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-5-olate |
| Prediction Hob | 1.0 |
| Xlogp | 7.6 |
| Molecular Formula | C22H29O4- |
| Prediction Swissadme | 0.0 |
| Inchi Key | HRHJHXJQMNWQTF-UHFFFAOYSA-M |
| Fcsp3 | 0.5 |
| Logs | -1.574 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.212 |
| Compound Name | Cannabichromenate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 357.207 |
| Formal Charge | -1.0 |
| Monoisotopic Mass | 357.207 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 357.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.071283230769232 |
| Inchi | InChI=1S/C22H30O4/c1-5-6-7-10-16-14-18-17(20(23)19(16)21(24)25)11-13-22(4,26-18)12-8-9-15(2)3/h9,11,13-14,23H,5-8,10,12H2,1-4H3,(H,24,25)/p-1 |
| Smiles | CCCCCC1=CC2=C(C=CC(O2)(C)CCC=C(C)C)C(=C1C(=O)O)[O-] |
| Nring | 0.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients