2,5-Cyclohexadiene-1,4-dione, 2-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-5-methoxy-
PubChem CID: 5491730
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| Compound Synonyms | 5-hydroxybowdichione, 2,5-Cyclohexadiene-1,4-dione, 2-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-5-methoxy-, 112448-38-1, CHEMBL478972, DTXSID20150056, LMPK12050445, 2-(5,7-Dihydroxy-4-oxo-4H-chromen-3-yl)-5-methoxy-1,4-benzoquinone |
|---|---|
| Topological Polar Surface Area | 110.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 670.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 2-(5,7-dihydroxy-4-oxochromen-3-yl)-5-methoxycyclohexa-2,5-diene-1,4-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C16H10O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTAGXYXCZYACHC-UHFFFAOYSA-N |
| Fcsp3 | 0.0625 |
| Logs | -3.777 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.715 |
| Compound Name | 2,5-Cyclohexadiene-1,4-dione, 2-(5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl)-5-methoxy- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 314.043 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 314.043 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 314.25 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 0.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.3119829304347825 |
| Inchi | InChI=1S/C16H10O7/c1-22-13-5-10(18)8(4-11(13)19)9-6-23-14-3-7(17)2-12(20)15(14)16(9)21/h2-6,17,20H,1H3 |
| Smiles | COC1=CC(=O)C(=CC1=O)C2=COC3=CC(=CC(=C3C2=O)O)O |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Candenatensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all