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

• ChemBase编号: 304642
• 分子式: C17H22O7
• 平均质量: 338.35238
• 单一同位素质量: 338.13655304
• SMILES: [C@@]12([C@]([C@@H]3[C@@H]([C@@H](C1)OC3=O)C(C)(C)O)([C@@H]1[C@H]([C@]32OC3)O1)OC(=O)C)C
• Canonical SMILES: CC(=O)O[C@@]12[C@H]3C(=O)O[C@@H]([C@H]3C(O)(C)C)C[C@@]2(C)[C@]2([C@H]3[C@@H]1O3)CO2
• InChI: InChI=1S/C17H22O7/c1-7(18)24-17-10-9(14(2,3)20)8(22-13(10)19)5-15(17,4)16(6-21-16)11-12(17)23-11/h8-12,20H,5-6H2,1-4H3/t8-,9-,10-,11-,12+,15+,16-,17+/m1/s1
• InChIKey: RCDCUCSJAPPGHK-ZCYZFREISA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-12'-(2-hydroxypropan-2-yl)-7'-methyl-11'-oxo-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-2'-yl acetate
• IUPAC传统名: (1'S,2R,2'R,3'S,5'R,7'R,9'R,12'S)-12'-(2-hydroxypropan-2-yl)-7'-methyl-11'-oxo-4',10'-dioxaspiro[oxirane-2,6'-tetracyclo[7.2.1.0^2,^7.0^3,^5]dodecane]-2'-yl acetate
• 别名: NPD-N; 6-O-Acetylcoriatin

登记号

• CAS号: N

理论计算性质

• Acid pKa: 14.9488735
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3841566
• LogD (pH = 7.4): -0.3841566
• Log P: -0.3841566
• 摩尔折射率: 77.3706 cm^3
• 极化性: 32.115917 Å^3
• 极化表面积: 97.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder