[(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy}oxan-2-yl]methyl benzoate

• ChemBase编号: 304961
• 分子式: C27H28O12
• 平均质量: 544.50402
• 单一同位素质量: 544.15807634
• SMILES: c1cc(c(cc1O)COC(=O)C1(C=CCCC1=O)O)O[C@@H]1O[C@@H]([C@H]([C@@H]([C@H]1O)O)O)COC(=O)c1ccccc1
• Canonical SMILES: Oc1ccc(c(c1)COC(=O)C1(O)C=CCCC1=O)O[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@H]1O)O)O
• InChI: InChI=1S/C27H28O12/c28-17-9-10-18(16(12-17)13-37-26(34)27(35)11-5-4-8-20(27)29)38-25-23(32)22(31)21(30)19(39-25)14-36-24(33)15-6-2-1-3-7-15/h1-3,5-7,9-12,19,21-23,25,28,30-32,35H,4,8,13-14H2/t19-,21-,22+,23-,25-,27?/m1/s1
• InChIKey: WVZFLDUSZYAGPC-LFMHJWGUSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy}oxan-2-yl]methyl benzoate
• IUPAC传统名: [(2R,3S,4S,5R,6S)-3,4,5-trihydroxy-6-{4-hydroxy-2-[(1-hydroxy-6-oxocyclohex-2-ene-1-carbonyloxy)methyl]phenoxy}oxan-2-yl]methyl benzoate
• 别名: Homaloside D

登记号

• CAS号: 149155-19-1

理论计算性质

• Acid pKa: 9.586726
• 质子受体: 10
• 质子供体: 5
• LogD (pH = 5.5): 1.7598667
• LogD (pH = 7.4): 1.7570968
• Log P: 1.7599021
• 摩尔折射率: 132.2116 cm^3
• 极化性: 52.086304 Å^3
• 极化表面积: 189.28 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder