(3aR,4aR,5S,7aR,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,7aH,9aH-azuleno[6,5-b]furan-2-one

• ChemBase编号: 303959
• 分子式: C15H20O3
• 平均质量: 248.3175
• 单一同位素质量: 248.1412445
• SMILES: [C@@H]12[C@@H](C[C@H]3[C@H](C=C1C)OC(=O)C3=C)[C@@](CC2)(C)O
• Canonical SMILES: CC1=C[C@@H]2OC(=O)C(=C)[C@H]2C[C@@H]2[C@H]1CC[C@]2(C)O
• InChI: InChI=1S/C15H20O3/c1-8-6-13-11(9(2)14(16)18-13)7-12-10(8)4-5-15(12,3)17/h6,10-13,17H,2,4-5,7H2,1,3H3/t10-,11+,12+,13-,15-/m0/s1
• InChIKey: APMKESKZWHNIDJ-PFFFPCNUSA-N

名称和登记号

名称

• IUPAC标准名: (3aR,4aR,5S,7aR,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-2H,3H,3aH,4H,4aH,5H,6H,7H,7aH,9aH-azuleno[6,5-b]furan-2-one
• IUPAC传统名: (3aR,4aR,5S,7aR,9aS)-5-hydroxy-5,8-dimethyl-3-methylidene-3aH,4H,4aH,6H,7H,7aH,9aH-azuleno[6,5-b]furan-2-one
• 别名: 4-Hydroxy-9,11(13)-guaiadien-12,8-olide; 4-Epi-isoinuviscolide

登记号

• CAS号: 68832-39-3

理论计算性质

• Acid pKa: 19.779741
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.1277137
• LogD (pH = 7.4): 2.127714
• Log P: 2.127714
• 摩尔折射率: 68.8715 cm^3
• 极化性: 27.073835 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: Oily solid