(3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde

• ChemBase编号: 305495
• 分子式: C14H22O2
• 平均质量: 222.32328
• 单一同位素质量: 222.16197994
• SMILES: C1CC([C@H]2[C@](C1)(C=C([C@@H](C2)O)C=O)C)(C)C
• Canonical SMILES: O=CC1=C[C@@]2(C)CCCC([C@@H]2C[C@H]1O)(C)C
• InChI: InChI=1S/C14H22O2/c1-13(2)5-4-6-14(3)8-10(9-15)11(16)7-12(13)14/h8-9,11-12,16H,4-7H2,1-3H3/t11-,12+,14-/m1/s1
• InChIKey: WJDOMTAMQVNRCX-MBNYWOFBSA-N

名称和登记号

名称

• IUPAC标准名: (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,5,6,7,8,8a-octahydronaphthalene-2-carbaldehyde
• IUPAC传统名: (3R,4aS,8aR)-3-hydroxy-5,5,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-2-carbaldehyde
• 别名: 7-Hydroxy-11-nordrim-8-en-12-al; Polygonal

登记号

• CAS号: 72537-20-3

理论计算性质

• Acid pKa: 14.412745
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.23768
• LogD (pH = 7.4): 2.2376797
• Log P: 2.23768
• 摩尔折射率: 65.3077 cm^3
• 极化性: 25.507006 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder