[5-(5-Hexanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hexanoate
PubChem CID: 10438002
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| Compound Synonyms | CHEMBL456864 |
|---|---|
| Topological Polar Surface Area | 116.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 901.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | [5-(5-hexanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hexanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C31H38O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MRFCYQGVAHCXPJ-UHFFFAOYSA-N |
| Fcsp3 | 0.4516129032258064 |
| Logs | -5.94 |
| Rotatable Bond Count | 17.0 |
| Logd | 4.322 |
| Compound Name | [5-(5-Hexanoyloxy-3,6,7-trimethoxy-4-oxochromen-2-yl)-2-methoxyphenyl] hexanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 570.246 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 570.246 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 570.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.33731748780488 |
| Inchi | InChI=1S/C31H38O10/c1-7-9-11-13-24(32)39-21-17-19(15-16-20(21)35-3)28-31(38-6)27(34)26-22(40-28)18-23(36-4)29(37-5)30(26)41-25(33)14-12-10-8-2/h15-18H,7-14H2,1-6H3 |
| Smiles | CCCCCC(=O)OC1=C(C=CC(=C1)C2=C(C(=O)C3=C(C(=C(C=C3O2)OC)OC)OC(=O)CCCCC)OC)OC |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vitex Negundo (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all