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

• ChemBase ID: 306318
• Molecular Formular: C30H22O10
• Molecular Mass: 542.48968
• Monoisotopic Mass: 542.1212969
• SMILES: c1(cc(c2c(c1)O[C@@H]([C@@H](C2=O)[C@@H]1C(=O)c2c(cc(cc2O[C@H]1c1ccc(cc1)O)O)O)c1ccc(cc1)O)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@@H]1Oc2cc(O)cc(c2C(=O)[C@H]1[C@H]1[C@H](Oc2c(C1=O)c(O)cc(c2)O)c1ccc(cc1)O)O
• InChI: InChI=1S/C30H22O10/c31-15-5-1-13(2-6-15)29-25(27(37)23-19(35)9-17(33)11-21(23)39-29)26-28(38)24-20(36)10-18(34)12-22(24)40-30(26)14-3-7-16(32)8-4-14/h1-12,25-26,29-36H/t25-,26-,29-,30+/m1/s1
• InChIKey: RNQBLQALVMHBKH-JQYHKRKISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-3,4-dihydro-2H-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: (2S,3S)-3-[(2R,3S)-5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxo-2,3-dihydro-1-benzopyran-3-yl]-5,7-dihydroxy-2-(4-hydroxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: Neochamaejasmin B

Database IDs

• CAS Number: 90411-12-4

CALCULATED PROPERTIES

• Acid pKa: 7.539644
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): 5.3993983
• LogD (pH = 7.4): 5.1331487
• Log P: 5.4033256
• Molar Refractivity: 140.7244 cm^3
• Polarizability: 53.865627 Å^3
• Polar Surface Area: 173.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder