8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)(hydroxy)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxy-2H-chromen-2-one

• ChemBase编号: 304059
• 分子式: C32H34O9
• 平均质量: 562.60696
• 单一同位素质量: 562.22028267
• SMILES: c1c(c(c2c(c1OC)ccc(=O)o2)[C@H]1C=C(CC([C@@H]1[C@H](c1c(cc(c2c1oc(=O)cc2)OC)OC)O)(C)C)C)OC
• Canonical SMILES: COc1cc(OC)c(c2c1ccc(=O)o2)[C@@H]([C@@H]1[C@H](C=C(CC1(C)C)C)c1c(OC)cc(c2c1oc(=O)cc2)OC)O
• InChI: InChI=1S/C32H34O9/c1-16-12-19(26-22(38-6)13-20(36-4)17-8-10-24(33)40-30(17)26)28(32(2,3)15-16)29(35)27-23(39-7)14-21(37-5)18-9-11-25(34)41-31(18)27/h8-14,19,28-29,35H,15H2,1-7H3/t19-,28+,29+/m1/s1
• InChIKey: VCSIERORKAMAIV-FWEOMDSASA-N

名称和登记号

名称

• IUPAC标准名: 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxo-2H-chromen-8-yl)(hydroxy)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxy-2H-chromen-2-one
• IUPAC传统名: 8-[(1S,6R)-6-[(R)-(5,7-dimethoxy-2-oxochromen-8-yl)(hydroxy)methyl]-3,5,5-trimethylcyclohex-2-en-1-yl]-5,7-dimethoxychromen-2-one
• 别名: Toddalosin

登记号

• CAS号: 137182-37-7

理论计算性质

• Acid pKa: 13.663214
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 4.2588177
• LogD (pH = 7.4): 4.2588177
• Log P: 4.2588177
• 摩尔折射率: 154.189 cm^3
• 极化性: 58.82352 Å^3
• 极化表面积: 109.75 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder