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

• ChemBase ID: 127716
• Molecular Formular: C16H14O6
• Molecular Mass: 302.27876
• Monoisotopic Mass: 302.07903817
• SMILES: COc1c(ccc(c1)[C@@H]1CC(=O)c2c(cc(cc2O1)O)O)O
• Canonical SMILES: COc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C16H14O6/c1-21-14-4-8(2-3-10(14)18)13-7-12(20)16-11(19)5-9(17)6-15(16)22-13/h2-6,13,17-19H,7H2,1H3/t13-/m0/s1
• InChIKey: FTODBIPDTXRIGS-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5,7-dihydroxy-2-(4-hydroxy-3-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: homoeriodictyol
• Synonyms: Homoeriodictyol

Database IDs

• CAS Number: 446-71-9
• PubChem SID: 162222034
• PubChem CID: 73635
• CHEMBL: 490170
• Chemspider ID: 66296
• Unique Ingredient Identifier: EHE7H3705C
• Wikipedia Title: Homoeriodictyol

CALCULATED PROPERTIES

• Acid pKa: 7.917394
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 2.6757908
• LogD (pH = 7.4): 2.5628028
• Log P: 2.6774368
• Molar Refractivity: 77.753 cm^3
• Polarizability: 29.8365 Å^3
• Polar Surface Area: 96.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true