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

• ChemBase编号: 305756
• 分子式: C23H30O5
• 平均质量: 386.4813
• 单一同位素质量: 386.20932406
• SMILES: C1=C[C@@]2([C@]3([C@H]([C@H]1OC(=O)C)[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)CCc1ccoc1)C)OC(=O)C
• InChI: InChI=1S/C23H30O5/c1-15-5-10-22-14-23(22,20(25)26-4)11-7-18(28-16(2)24)19(22)21(15,3)9-6-17-8-12-27-13-17/h7-8,11-13,15,18-19H,5-6,9-10,14H2,1-4H3/t15-,18+,19-,21+,22+,23+/m1/s1
• InChIKey: KVAOLDXEOWNRQY-WMJZEDCSSA-N

名称和登记号

名称

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

登记号

• CAS号: 349487-98-5

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.9468856
• LogD (pH = 7.4): 3.9468856
• Log P: 3.9468856
• 摩尔折射率: 104.7742 cm^3
• 极化性: 41.223244 Å^3
• 极化表面积: 65.74 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder