(2E)-1-{2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]-4-methoxyphenyl}-3-phenylprop-2-en-1-one

• ChemBase ID: 305389
• Molecular Formular: C33H30O8
• Molecular Mass: 554.5865
• Monoisotopic Mass: 554.19406792
• SMILES: c1(c(c(c(c(c1)O)C(=O)/C=C/c1ccccc1)O)[C@H]1C[C@@H](Oc2c1c(cc(c2OC)O)OC)c1ccccc1)OC
• Canonical SMILES: COc1cc(O)c(c(c1[C@H]1C[C@@H](Oc2c1c(OC)cc(c2OC)O)c1ccccc1)O)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C33H30O8/c1-38-26-17-23(35)30(22(34)15-14-19-10-6-4-7-11-19)31(37)28(26)21-16-25(20-12-8-5-9-13-20)41-33-29(21)27(39-2)18-24(36)32(33)40-3/h4-15,17-18,21,25,35-37H,16H2,1-3H3/b15-14+/t21-,25-/m1/s1
• InChIKey: VXTGJTRCSRGQGL-INGXWZIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-1-{2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]-4-methoxyphenyl}-3-phenylprop-2-en-1-one
• IUPAC Traditional name: (2E)-1-{2,6-dihydroxy-3-[(2R,4R)-7-hydroxy-5,8-dimethoxy-2-phenyl-3,4-dihydro-2H-1-benzopyran-4-yl]-4-methoxyphenyl}-3-phenylprop-2-en-1-one
• Synonyms: Sarcandrone B

Database IDs

• CAS Number: 1190225-48-9

CALCULATED PROPERTIES

• Acid pKa: 7.1619134
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 7.3291664
• LogD (pH = 7.4): 6.8770247
• Log P: 7.3384647
• Molar Refractivity: 155.5095 cm^3
• Polarizability: 59.282856 Å^3
• Polar Surface Area: 114.68 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Yellow powder