(5R,5aS)-3a-methoxy-1,1,5,8-tetramethyl-1H,3aH,4H,5H,5aH,6H,7H-naphtho[2,1-c][1,2]dioxol-7-one

• ChemBase编号: 305303
• 分子式: C16H22O4
• 平均质量: 278.34348
• 单一同位素质量: 278.15180918
• SMILES: C1(=O)C(=CC2=C3C(C[C@H]([C@@H]2C1)C)(OOC3(C)C)OC)C
• Canonical SMILES: COC12OOC(C2=C2[C@H]([C@@H](C1)C)CC(=O)C(=C2)C)(C)C
• InChI: InChI=1S/C16H22O4/c1-9-6-12-11(7-13(9)17)10(2)8-16(18-5)14(12)15(3,4)19-20-16/h6,10-11H,7-8H2,1-5H3/t10-,11+,16?/m1/s1
• InChIKey: ZKPOLPPZCINZBO-GPNPANDRSA-N

名称和登记号

名称

• IUPAC标准名: (5R,5aS)-3a-methoxy-1,1,5,8-tetramethyl-1H,3aH,4H,5H,5aH,6H,7H-naphtho[2,1-c][1,2]dioxol-7-one
• IUPAC传统名: (5R,5aS)-3a-methoxy-1,1,5,8-tetramethyl-4H,5H,5aH,6H-naphtho[2,1-c][1,2]dioxol-7-one
• 别名: BBP01757

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.7620025
• LogD (pH = 7.4): 2.7620025
• Log P: 2.7620025
• 摩尔折射率: 76.1227 cm^3
• 极化性: 29.691292 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder