(2S)-8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenyl}-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 305340
• Molecular Formular: C30H22O10
• Molecular Mass: 542.48968
• Monoisotopic Mass: 542.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H](CC2=O)c1cc(c(cc1)O)c1c(cc(c2c1O[C@@H](CC2=O)c1ccc(cc1)O)O)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)c(c(cc2O)O)c1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C30H22O10/c31-15-4-1-13(2-5-15)24-12-23(38)29-21(36)10-20(35)27(30(29)40-24)17-7-14(3-6-18(17)33)25-11-22(37)28-19(34)8-16(32)9-26(28)39-25/h1-10,24-25,31-36H,11-12H2/t24-,25-/m0/s1
• InChIKey: ULTQJSQDLWNWTR-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-8-{5-[(2S)-5,7-dihydroxy-4-oxo-3,4-dihydro-2H-1-benzopyran-2-yl]-2-hydroxyphenyl}-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S)-8-{5-[(2S)-5,7-dihydroxy-4-oxo-2,3-dihydro-1-benzopyran-2-yl]-2-hydroxyphenyl}-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Tetrahydroamentoflavone

Database IDs

• CAS Number: 48236-96-0

CALCULATED PROPERTIES

• Acid pKa: 7.358673
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 5.3382487
• LogD (pH = 7.4): 4.9670577
• Log P: 5.344196
• Molar Refractivity: 141.6578 cm^3
• Polarizability: 55.175957 Å^3
• Polar Surface Area: 173.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder

Product Information

• Purity: 98.0