(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编号: 305389
• 分子式: C33H30O8
• 平均质量: 554.5865
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: (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传统名: (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
• 别名: Sarcandrone B

登记号

• CAS号: 1190225-48-9

理论计算性质

• Acid pKa: 7.1619134
• 质子受体: 8
• 质子供体: 3
• LogD (pH = 5.5): 7.3291664
• LogD (pH = 7.4): 6.8770247
• Log P: 7.3384647
• 摩尔折射率: 155.5095 cm^3
• 极化性: 59.282856 Å^3
• 极化表面积: 114.68 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder