5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H,8H-pyrano[2,3-h]chromen-4-one

• ChemBase编号: 306205
• 分子式: C27H28O10
• 平均质量: 512.50522
• 单一同位素质量: 512.1682471
• SMILES: c12cc(c3c(c1C=CC(O2)(C)C)oc(c(c3=O)O[C@@H]1O[C@H]([C@@H]([C@H]([C@H]1O)O)O)C)c1ccc(cc1)OC)O
• Canonical SMILES: COc1ccc(cc1)c1oc2c3C=CC(Oc3cc(c2c(=O)c1O[C@@H]1O[C@@H](C)[C@@H]([C@H]([C@H]1O)O)O)O)(C)C
• InChI: InChI=1S/C27H28O10/c1-12-19(29)21(31)22(32)26(34-12)36-25-20(30)18-16(28)11-17-15(9-10-27(2,3)37-17)24(18)35-23(25)13-5-7-14(33-4)8-6-13/h5-12,19,21-22,26,28-29,31-32H,1-4H3/t12-,19-,21+,22+,26-/m0/s1
• InChIKey: HFACBAJBHOSYOZ-GULSFEPBSA-N

名称和登记号

名称

• IUPAC标准名: 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}-4H,8H-pyrano[2,3-h]chromen-4-one
• IUPAC传统名: 5-hydroxy-2-(4-methoxyphenyl)-8,8-dimethyl-3-{[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy}pyrano[2,3-h]chromen-4-one
• 别名: Acuminatin

登记号

• CAS号: 143601-07-4

理论计算性质

• Acid pKa: 7.3784957
• 质子受体: 10
• 质子供体: 4
• LogD (pH = 5.5): 2.5500617
• LogD (pH = 7.4): 2.2474554
• Log P: 2.5557227
• 摩尔折射率: 132.6457 cm^3
• 极化性: 51.04106 Å^3
• 极化表面积: 144.14 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Yellow powder