(3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one

• ChemBase编号: 305682
• 分子式: C15H22O3
• 平均质量: 250.33338
• 单一同位素质量: 250.15689456
• SMILES: [C@@H]1(CC(=C)[C@H]2[C@](C1)(C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C)C)O
• Canonical SMILES: O[C@H]1CC(=C)[C@H]2[C@@](C1)(C)C[C@@H]1[C@H](C2)[C@@H](C(=O)O1)C
• InChI: InChI=1S/C15H22O3/c1-8-4-10(16)6-15(3)7-13-11(5-12(8)15)9(2)14(17)18-13/h9-13,16H,1,4-7H2,2-3H3/t9-,10-,11+,12-,13+,15+/m0/s1
• InChIKey: FPEGOJNBPHXMRU-GGZSWOCBSA-N

名称和登记号

名称

• IUPAC标准名: (3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-dodecahydronaphtho[2,3-b]furan-2-one
• IUPAC传统名: (3S,3aR,4aS,7S,8aR,9aR)-7-hydroxy-3,8a-dimethyl-5-methylidene-octahydro-3H-naphtho[2,3-b]furan-2-one
• 别名: 11,13-Dihydroivalin

登记号

• CAS号: 150150-61-1

理论计算性质

• Acid pKa: 18.845245
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.829602
• LogD (pH = 7.4): 1.8296021
• Log P: 1.8296021
• 摩尔折射率: 68.0635 cm^3
• 极化性: 27.317253 Å^3
• 极化表面积: 46.53 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder