methyl 2-[(2R,4aS,6S,8S)-6-hydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoate

• ChemBase编号: 304304
• 分子式: C16H24O3
• 平均质量: 264.35996
• 单一同位素质量: 264.17254463
• SMILES: [C@@H]1(C[C@@H](C2=C[C@@H](CC[C@]2(C1)C)C(=C)C(=O)OC)C)O
• Canonical SMILES: COC(=O)C(=C)[C@@H]1CC[C@@]2(C(=C1)[C@@H](C)C[C@@H](C2)O)C
• InChI: InChI=1S/C16H24O3/c1-10-7-13(17)9-16(3)6-5-12(8-14(10)16)11(2)15(18)19-4/h8,10,12-13,17H,2,5-7,9H2,1,3-4H3/t10-,12+,13-,16-/m0/s1
• InChIKey: MHRZHJWTHXHYGZ-GXCBOPRBSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-[(2R,4aS,6S,8S)-6-hydroxy-4a,8-dimethyl-2,3,4,4a,5,6,7,8-octahydronaphthalen-2-yl]prop-2-enoate
• IUPAC传统名: methyl 2-[(2R,4aS,6S,8S)-6-hydroxy-4a,8-dimethyl-3,4,5,6,7,8-hexahydro-2H-naphthalen-2-yl]prop-2-enoate
• 别名: NPD-N; Methyl 2α-hydroxypterodontate

登记号

• CAS号: N

理论计算性质

• Acid pKa: 19.014189
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7035108
• LogD (pH = 7.4): 2.7035108
• Log P: 2.7035108
• 摩尔折射率: 75.6082 cm^3
• 极化性: 29.640766 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil