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

• ChemBase编号: 305396
• 分子式: C18H26O3
• 平均质量: 290.39724
• 单一同位素质量: 290.18819469
• SMILES: C1C[C@]([C@@H]2[C@@](C1)([C@@H](C(=C)CC2)/C=C/C(=O)C)C)(C)C(=O)O
• Canonical SMILES: CC(=O)/C=C/[C@@H]1C(=C)CC[C@H]2[C@@]1(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C18H26O3/c1-12-6-9-15-17(3,14(12)8-7-13(2)19)10-5-11-18(15,4)16(20)21/h7-8,14-15H,1,5-6,9-11H2,2-4H3,(H,20,21)/b8-7+/t14-,15+,17+,18+/m1/s1
• InChIKey: BQLIBSZGTNAGNT-ZRDMDAGASA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(1E)-3-oxobut-1-en-1-yl]-decahydronaphthalene-1-carboxylic acid
• IUPAC传统名: (1S,4aR,5R,8aS)-1,4a-dimethyl-6-methylidene-5-[(1E)-3-oxobut-1-en-1-yl]-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: ent-14,15-Dinor-13-oxolabda- 8(17),11-dien-18-oic acid

登记号

• CAS号: 875585-30-1

理论计算性质

• Acid pKa: 4.7215996
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.0238626
• LogD (pH = 7.4): 1.2463447
• Log P: 3.8684044
• 摩尔折射率: 83.7055 cm^3
• 极化性: 32.52276 Å^3
• 极化表面积: 54.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder