methyl (2R,4aR,5S,6R,8aS,8bR)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-5,6-dimethyl-1H,2H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate

• ChemBase编号: 305871
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: C1=C[C@H]2[C@]3([C@]([C@@H]1O)(C(=O)OC)C3)CC[C@H]([C@@]2(CCc1cocc1)C)C
• Canonical SMILES: COC(=O)[C@@]12C[C@@]32CC[C@H]([C@]([C@H]3C=C[C@H]1O)(C)CCc1cocc1)C
• InChI: InChI=1S/C21H28O4/c1-14-6-10-20-13-21(20,18(23)24-3)17(22)5-4-16(20)19(14,2)9-7-15-8-11-25-12-15/h4-5,8,11-12,14,16-17,22H,6-7,9-10,13H2,1-3H3/t14-,16-,17-,19+,20+,21-/m1/s1
• InChIKey: LCCMXOHSNASBRR-SFVGDJHDSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2R,4aR,5S,6R,8aS,8bR)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-5,6-dimethyl-1H,2H,4aH,5H,6H,7H,8H,8bH-cyclopropa[e]naphthalene-8b-carboxylate
• IUPAC传统名: methyl (2R,4aR,5S,6R,8aS,8bR)-5-[2-(furan-3-yl)ethyl]-2-hydroxy-5,6-dimethyl-1H,2H,4aH,6H,7H,8H-cyclopropa[e]naphthalene-8b-carboxylate
• 别名: BBP02505

理论计算性质

• Acid pKa: 14.065314
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.583714
• LogD (pH = 7.4): 3.5837138
• Log P: 3.583714
• 摩尔折射率: 95.5457 cm^3
• 极化性: 37.38315 Å^3
• 极化表面积: 59.67 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder