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4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)-

PubChem CID: 14157910

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Compound Synonyms 28590-40-1, 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)-, Hesperetin-7-methyl ether, 7-METHOXYHESPERETIN, CHEMBL2234487, SCHEMBL22485515, HY-N7636, AKOS040760625, MS-24656, CS-0134905, G18088, (S)-5-Hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxychroman-4-one, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydro-1-benzopyran-4-one, (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Topological Polar Surface Area 85.2
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 23.0
Isotope Atom Count 0.0
Molecular Complexity 427.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 1.0
Iupac Name (2S)-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-2,3-dihydrochromen-4-one
Prediction Hob 1.0
Xlogp 2.7
Molecular Formula C17H16O6
Prediction Swissadme 0.0
Inchi Key LWBHKKLWSUFUNZ-HNNXBMFYSA-N
Fcsp3 0.2352941176470588
Logs -4.696
Rotatable Bond Count 3.0
Logd 2.986
Compound Name 4H-1-Benzopyran-4-one, 2,3-dihydro-5-hydroxy-2-(3-hydroxy-4-methoxyphenyl)-7-methoxy-, (2S)-
Prediction Hob Swissadme 0.0
Exact Mass 316.095
Formal Charge 0.0
Monoisotopic Mass 316.095
Hydrogen Bond Acceptor Count 6.0
Molecular Weight 316.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 1.0
Total Bond Stereocenter Count 0.0
Esol -3.8351027565217395
Inchi InChI=1S/C17H16O6/c1-21-10-6-12(19)17-13(20)8-15(23-16(17)7-10)9-3-4-14(22-2)11(18)5-9/h3-7,15,18-19H,8H2,1-2H3/t15-/m0/s1
Smiles COC1=C(C=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)OC)O)O
Nring 3.0
Defined Bond Stereocenter Count 0.0