(2R,3S,11'R,12'R)-4,6,8'-trihydroxy-2,12'-bis(4-hydroxyphenyl)-4'-oxo-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.02,6]tridecane]-1',6',8'-trien-11'-yl acetate

• ChemBase编号: 306192
• 分子式: C32H24O11
• 平均质量: 584.52636
• 单一同位素质量: 584.13186159
• SMILES: c12cc(c3c(c1[C@]1(C(=O)O2)[C@H](Oc2c1c(cc(c2)O)O)c1ccc(cc1)O)O[C@@H]([C@@H](C3)OC(=O)C)c1ccc(cc1)O)O
• Canonical SMILES: Oc1ccc(cc1)[C@H]1Oc2c(C[C@H]1OC(=O)C)c(O)cc1c2[C@]2(C(=O)O1)[C@H](Oc1c2c(O)cc(c1)O)c1ccc(cc1)O
• InChI: InChI=1S/C32H24O11/c1-14(33)40-25-12-20-21(37)13-24-27(29(20)43-28(25)15-2-6-17(34)7-3-15)32(31(39)42-24)26-22(38)10-19(36)11-23(26)41-30(32)16-4-8-18(35)9-5-16/h2-11,13,25,28,30,34-38H,12H2,1H3/t25-,28-,30-,32+/m1/s1
• InChIKey: FTSXHVZZWLATQR-SUCVBKQXSA-N

名称和登记号

名称

• IUPAC标准名: (2R,3S,11'R,12'R)-4,6,8'-trihydroxy-2,12'-bis(4-hydroxyphenyl)-4'-oxo-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^2,^6]tridecane]-1',6',8'-trien-11'-yl acetate
• IUPAC传统名: (2R,3S,11'R,12'R)-4,6,8'-trihydroxy-2,12'-bis(4-hydroxyphenyl)-4'-oxo-2H-5',13'-dioxaspiro[1-benzofuran-3,3'-tricyclo[7.4.0.0^2,^6]tridecane]-1',6',8'-trien-11'-yl acetate
• 别名: BBP02961

理论计算性质

• Acid pKa: 8.442453
• 质子受体: 9
• 质子供体: 5
• LogD (pH = 5.5): 4.497709
• LogD (pH = 7.4): 4.45971
• Log P: 4.4982014
• 摩尔折射率: 148.2378 cm^3
• 极化性: 57.62638 Å^3
• 极化表面积: 172.21 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: Powder