(2E)-5-[(1S,4aR,6S,8aR)-6-(acetyloxy)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid

• ChemBase编号: 304481
• 分子式: C22H34O4
• 平均质量: 362.50296
• 单一同位素质量: 362.24570957
• SMILES: C1[C@@H](C([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/C(=O)O)/C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CCC(=C)[C@@H]2CC/C(=C/C(=O)O)/C)C
• InChI: InChI=1S/C22H34O4/c1-14(13-20(24)25)7-9-17-15(2)8-10-18-21(4,5)19(26-16(3)23)11-12-22(17,18)6/h13,17-19H,2,7-12H2,1,3-6H3,(H,24,25)/b14-13+/t17-,18-,19-,22+/m0/s1
• InChIKey: OMNJRQNCWHCCBZ-BULWIKRESA-N

名称和登记号

名称

• IUPAC标准名: (2E)-5-[(1S,4aR,6S,8aR)-6-(acetyloxy)-5,5,8a-trimethyl-2-methylidene-decahydronaphthalen-1-yl]-3-methylpent-2-enoic acid
• IUPAC传统名: (2E)-5-[(1S,4aR,6S,8aR)-6-(acetyloxy)-5,5,8a-trimethyl-2-methylidene-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
• 别名: Alepterolic acid acetate; 3-Acetoxy-8(17),13E-labdadien-15-oic acid

登记号

• CAS号: 63399-37-1

理论计算性质

• Acid pKa: 4.8164206
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.925154
• LogD (pH = 7.4): 2.1517885
• Log P: 4.6898994
• 摩尔折射率: 102.5882 cm^3
• 极化性: 40.582474 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder