methyl (3aS,4S,5S,11aR)-5-(acetyloxy)-4-[(3-chloro-2-hydroxy-2-methylbutanoyl)oxy]-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate

• ChemBase编号: 305835
• 分子式: C23H29ClO9
• 平均质量: 484.92396
• 单一同位素质量: 484.15001019
• SMILES: C1CC(=C[C@@H]2[C@@H]([C@@H]([C@H](C(=C1)C(=O)OC)OC(=O)C)OC(=O)C(C)(C(C)Cl)O)C(=C)C(=O)O2)C
• Canonical SMILES: COC(=O)C1=CCCC(=C[C@@H]2[C@@H]([C@@H]([C@H]1OC(=O)C)OC(=O)C(C(Cl)C)(O)C)C(=C)C(=O)O2)C
• InChI: InChI=1S/C23H29ClO9/c1-11-8-7-9-15(21(27)30-6)18(31-14(4)25)19(33-22(28)23(5,29)13(3)24)17-12(2)20(26)32-16(17)10-11/h9-10,13,16-19,29H,2,7-8H2,1,3-6H3/b11-10+,15-9+/t13?,16-,17+,18+,19+,23?/m1/s1
• InChIKey: BQXRLMULBZGQJI-CMVWZTJQSA-N

名称和登记号

名称

• IUPAC标准名: methyl (3aS,4S,5S,11aR)-5-(acetyloxy)-4-[(3-chloro-2-hydroxy-2-methylbutanoyl)oxy]-10-methyl-3-methylidene-2-oxo-2H,3H,3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
• IUPAC传统名: methyl (3aS,4S,5S,11aR)-5-(acetyloxy)-4-[(3-chloro-2-hydroxy-2-methylbutanoyl)oxy]-10-methyl-3-methylidene-2-oxo-3aH,4H,5H,8H,9H,11aH-cyclodeca[b]furan-6-carboxylate
• 别名: Chlorouvedalin

登记号

• CAS号: 24694-80-2

理论计算性质

• Acid pKa: 11.669464
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9137182
• LogD (pH = 7.4): 2.913695
• Log P: 2.9137185
• 摩尔折射率: 117.4368 cm^3
• 极化性: 46.604 Å^3
• 极化表面积: 125.43 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder