(3S,3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-dodecahydronaphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate

• ChemBase编号: 305991
• 分子式: C19H26O5
• 平均质量: 334.40674
• 单一同位素质量: 334.17802393
• SMILES: C1CC(=C)[C@H]2[C@]([C@@H]1O)(C[C@@H]([C@@H]1[C@@H]2OC(=O)[C@H]1C)OC(=O)C(=C)C)C
• Canonical SMILES: O=C1O[C@H]2[C@H]([C@@H]1C)[C@@H](OC(=O)C(=C)C)C[C@@]1([C@@H]2C(=C)CC[C@H]1O)C
• InChI: InChI=1S/C19H26O5/c1-9(2)17(21)23-12-8-19(5)13(20)7-6-10(3)15(19)16-14(12)11(4)18(22)24-16/h11-16,20H,1,3,6-8H2,2,4-5H3/t11-,12-,13+,14+,15+,16-,19-/m0/s1
• InChIKey: MWPKTQLPOHIUBT-JWNHMVABSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-dodecahydronaphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate
• IUPAC传统名: (3S,3aR,4S,5aR,6R,9aS,9bR)-6-hydroxy-3,5a-dimethyl-9-methylidene-2-oxo-octahydro-3H-naphtho[1,2-b]furan-4-yl 2-methylprop-2-enoate
• 别名: BBP02670

理论计算性质

• Acid pKa: 14.673505
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.5446038
• LogD (pH = 7.4): 2.5446036
• Log P: 2.5446038
• 摩尔折射率: 87.5595 cm^3
• 极化性: 35.2292 Å^3
• 极化表面积: 72.83 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: Powder