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

• ChemBase ID: 305355
• 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)Oc1ccc(cc1)[C@H]1Oc2c(C(=O)C1)c(cc(c2)O)O)O)O
• Canonical SMILES: Oc1cc2O[C@@H](CC(=O)c2c(c1)O)c1ccc(cc1)Oc1cc(ccc1O)[C@@H]1CC(=O)c2c(O1)cc(cc2O)O
• InChI: InChI=1S/C30H22O10/c31-16-8-20(34)29-22(36)12-24(39-27(29)10-16)14-1-4-18(5-2-14)38-26-7-15(3-6-19(26)33)25-13-23(37)30-21(35)9-17(32)11-28(30)40-25/h1-11,24-25,31-35H,12-13H2/t24-,25-/m0/s1
• InChIKey: XEODGBSMXJKQNI-DQEYMECFSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 678138-59-5

CALCULATED PROPERTIES

• Acid pKa: 7.5056853
• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): 5.4965754
• LogD (pH = 7.4): 5.204573
• Log P: 5.500823
• Molar Refractivity: 140.7815 cm^3
• Polarizability: 53.988964 Å^3
• Polar Surface Area: 162.98 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder