[5-Hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-8-yl] acetate
PubChem CID: 44139609
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| Compound Synonyms | CHEMBL550550 |
|---|---|
| Topological Polar Surface Area | 55.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 549.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-8-yl] acetate |
| Prediction Hob | 1.0 |
| Xlogp | 6.6 |
| Molecular Formula | C23H32O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZIPSGGAAGYQIFR-UHFFFAOYSA-N |
| Fcsp3 | 0.5217391304347826 |
| Logs | -4.756 |
| Rotatable Bond Count | 9.0 |
| Logd | 5.06 |
| Compound Name | [5-Hydroxy-2-methyl-2-(4-methylpent-3-enyl)-7-pentylchromen-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 372.23 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 372.23 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 372.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.890575444444446 |
| Inchi | InChI=1S/C23H32O4/c1-6-7-8-11-18-15-20(25)19-12-14-23(5,13-9-10-16(2)3)27-22(19)21(18)26-17(4)24/h10,12,14-15,25H,6-9,11,13H2,1-5H3 |
| Smiles | CCCCCC1=CC(=C2C=CC(OC2=C1OC(=O)C)(C)CCC=C(C)C)O |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cannabis Sativa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all