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

• ChemBase编号: 304238
• 分子式: C20H32O3
• 平均质量: 320.46628
• 单一同位素质量: 320.23514488
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/CO)/C)C)(C(=O)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)O)\C
• InChI: InChI=1S/C20H32O3/c1-14(10-13-21)6-8-16-15(2)7-9-17-19(16,3)11-5-12-20(17,4)18(22)23/h10,16-17,21H,2,5-9,11-13H2,1,3-4H3,(H,22,23)/b14-10+/t16-,17+,19+,20-/m0/s1
• InChIKey: DOYKMKZYLAAOGH-DOEMEAPXSA-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-carboxylic acid
• 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-carboxylic acid
• 别名: 15-Hydroxy-8(17),13E-labdadien-19-oic acid; Isocupressic acid

登记号

• CAS号: 1909-91-7

理论计算性质

• Acid pKa: 4.858442
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.6207142
• LogD (pH = 7.4): 1.8507047
• Log P: 4.351003
• 摩尔折射率: 93.771 cm^3
• 极化性: 36.75377 Å^3
• 极化表面积: 57.53 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: Powder

产品相关信息

• 纯度: 96.5