(1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde

• ChemBase编号: 304952
• 分子式: C20H32O2
• 平均质量: 304.46688
• 单一同位素质量: 304.24023026
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/CO)/C)C)(C=O)C
• Canonical SMILES: OC/C=C(/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C=O)\C
• InChI: InChI=1S/C20H32O2/c1-15(10-13-21)6-8-17-16(2)7-9-18-19(3,14-22)11-5-12-20(17,18)4/h10,14,17-18,21H,2,5-9,11-13H2,1,3-4H3/b15-10+/t17-,18-,19+,20+/m0/s1
• InChIKey: FSLWKIHHQUNBQK-AKZLODSSSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-decahydronaphthalene-1-carbaldehyde
• IUPAC传统名: (1S,4aR,5S,8aR)-5-[(3E)-5-hydroxy-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carbaldehyde
• 别名: 15-Hydroxy-8(17),13E-labdadien-19-al; Agatholal

登记号

• CAS号: 3650-31-5

理论计算性质

• Acid pKa: 16.33003
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 4.1923866
• LogD (pH = 7.4): 4.1923866
• Log P: 4.1923866
• 摩尔折射率: 92.8456 cm^3
• 极化性: 36.33324 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil