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

• ChemBase编号: 305733
• 分子式: C21H28O4
• 平均质量: 344.44462
• 单一同位素质量: 344.19875938
• SMILES: C1=C[C@@]2([C@]3([C@H]([C@H]1O)[C@]([C@@H](CC3)C)(CCc1cocc1)C)C2)C(=O)OC
• Canonical SMILES: COC(=O)[C@]12C=C[C@@H]([C@H]3[C@@]2(C1)CC[C@H]([C@]3(C)CCc1cocc1)C)O
• InChI: InChI=1S/C21H28O4/c1-14-4-9-20-13-21(20,18(23)24-3)10-6-16(22)17(20)19(14,2)8-5-15-7-11-25-12-15/h6-7,10-12,14,16-17,22H,4-5,8-9,13H2,1-3H3/t14-,16+,17-,19+,20+,21+/m1/s1
• InChIKey: SMHNYOMQXSRPAD-OWHLRFHBSA-N

名称和登记号

名称

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

登记号

• CAS号: 349534-70-9

理论计算性质

• Acid pKa: 19.354961
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.5057602
• LogD (pH = 7.4): 3.5057602
• Log P: 3.5057602
• 摩尔折射率: 95.6227 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