(1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-2',8'-dihydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.02,7.03,5]dodecane]-11'-one

• ChemBase编号: 304623
• 分子式: C15H20O7
• 平均质量: 312.3151
• 单一同位素质量: 312.12090298
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H]([C@H]1O)OC3=O)C(C)(C)O)([C@@H]1[C@H]([C@]32OC3)O1)O)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@H]1[C@]1(O)[C@H]3O[C@H]3[C@@]3([C@@]1([C@@H]2O)C)CO3)C(O)(C)C
• InChI: InChI=1S/C15H20O7/c1-12(2,18)5-6-11(17)21-7(5)8(16)13(3)14(4-20-14)9-10(22-9)15(6,13)19/h5-10,16,18-19H,4H2,1-3H3/t5-,6+,7-,8+,9+,10-,13-,14+,15-/m0/s1
• InChIKey: IZLYIEOSKVYJIP-WJWHYJSPSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-2',8'-dihydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-11'-one
• IUPAC传统名: (1'S,2R,2'R,3'S,5'R,7'R,8'S,9'S,12'S)-2',8'-dihydroxy-12'-(2-hydroxypropan-2-yl)-7'-methyl-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-11'-one
• 别名: Dihydro-8-hydroxytutin; Isohyenanchin

登记号

• CAS号: 19417-00-6

理论计算性质

• Acid pKa: 12.69519
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.7442782
• LogD (pH = 7.4): -1.7442803
• Log P: -1.7442782
• 摩尔折射率: 69.4266 cm^3
• 极化性: 28.947365 Å^3
• 极化表面积: 112.05 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder