methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]prop-2-enoate

• ChemBase编号: 304196
• 分子式: C16H22O3
• 平均质量: 262.34408
• 单一同位素质量: 262.15689456
• SMILES: [C@@]12(C(=C(CC2)C(=O)C)C[C@@H](CC1)C(=C)C(=O)OC)C
• Canonical SMILES: COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C(CC2)C(=O)C)C1)C
• InChI: InChI=1S/C16H22O3/c1-10(15(18)19-4)12-5-7-16(3)8-6-13(11(2)17)14(16)9-12/h12H,1,5-9H2,2-4H3/t12-,16+/m1/s1
• InChIKey: KEGGCTWARSRGKT-WBMJQRKESA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-2,4,5,6,7,7a-hexahydro-1H-inden-5-yl]prop-2-enoate
• IUPAC传统名: methyl 2-[(5R,7aS)-3-acetyl-7a-methyl-1,2,4,5,6,7-hexahydroinden-5-yl]prop-2-enoate
• 别名: NPD-N

登记号

• CAS号: N

理论计算性质

• Acid pKa: 19.589758
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.123321
• LogD (pH = 7.4): 3.123321
• Log P: 3.123321
• 摩尔折射率: 74.3394 cm^3
• 极化性: 29.094395 Å^3
• 极化表面积: 43.37 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil