(1'S,2R,2'R,4'S,7'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.02,7]dodecan]-5'-en-4'-yl 3-methylbutanoate

• ChemBase编号: 209530
• 分子式: C24H34O9
• 平均质量: 466.52136
• 单一同位素质量: 466.22028267
• SMILES: [C@]12([C@]3([C@@]4([C@H](OC1[C@@H]([C@H]3OC(=O)C)O)C=C([C@H](C4)OC(=O)CC(C)C)C)COC(=O)C)C)OC2
• Canonical SMILES: CC(CC(=O)O[C@H]1C[C@@]2(COC(=O)C)[C@@H](C=C1C)OC1[C@@]3([C@]2(C)[C@H](OC(=O)C)[C@H]1O)CO3)C
• InChI: InChI=1S/C24H34O9/c1-12(2)7-18(27)32-16-9-23(10-29-14(4)25)17(8-13(16)3)33-21-19(28)20(31-15(5)26)22(23,6)24(21)11-30-24/h8,12,16-17,19-21,28H,7,9-11H2,1-6H3/t16-,17+,19+,20+,21?,22+,23+,24+/m0/s1
• InChIKey: BXFOFFBJRFZBQZ-PPFYZKLNSA-N

名称和登记号

名称

• IUPAC标准名: (1'S,2R,2'R,4'S,7'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate
• IUPAC传统名: (1'S,2R,2'R,4'S,7'R,10'R,11'S)-11'-(acetyloxy)-2'-[(acetyloxy)methyl]-10'-hydroxy-1',5'-dimethyl-8'-oxaspiro[oxirane-2,12'-tricyclo[7.2.1.0^2,^7]dodecan]-5'-en-4'-yl 3-methylbutanoate

登记号

• PubChem SID: 164265440
• PubChem CID: 6711181

理论计算性质

• Acid pKa: 13.072305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0194376
• LogD (pH = 7.4): 1.0194366
• Log P: 1.0194376
• 摩尔折射率: 113.5432 cm^3
• 极化性: 46.225 Å^3
• 极化表面积: 120.89 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Genuine Natural Compounds