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

• ChemBase编号: 304404
• 分子式: C22H34O4
• 平均质量: 362.50296
• 单一同位素质量: 362.24570957
• SMILES: C1C[C@@]([C@H]2[C@](C1)([C@H](C(=C)CC2)CC/C(=C/COC(=O)C)/C)C)(C(=O)O)C
• Canonical SMILES: C/C(=C\COC(=O)C)/CC[C@H]1C(=C)CC[C@@H]2[C@]1(C)CCC[C@]2(C)C(=O)O
• InChI: InChI=1S/C22H34O4/c1-15(11-14-26-17(3)23)7-9-18-16(2)8-10-19-21(18,4)12-6-13-22(19,5)20(24)25/h11,18-19H,2,6-10,12-14H2,1,3-5H3,(H,24,25)/b15-11+/t18-,19+,21+,22-/m0/s1
• InChIKey: HSANNLXBHKRHSH-LMUCYUMOSA-N

名称和登记号

名称

• IUPAC标准名: (1S,4aR,5S,8aR)-5-[(3E)-5-(acetyloxy)-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-(acetyloxy)-3-methylpent-3-en-1-yl]-1,4a-dimethyl-6-methylidene-hexahydro-2H-naphthalene-1-carboxylic acid
• 别名: NPD; Acetylisocupressic acid

登记号

• CAS号: 52992-82-2

理论计算性质

• Acid pKa: 4.858442
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.0618396
• LogD (pH = 7.4): 2.29183
• Log P: 4.7921286
• 摩尔折射率: 102.9225 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: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Oil