3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid

• ChemBase编号: 304297
• 分子式: C27H42O4
• 平均质量: 430.61998
• 单一同位素质量: 430.30830982
• SMILES: C(C[C@]1([C@H](C(=C)C)CC[C@@]2([C@@H]1CC[C@H]1[C@]2(CC[C@@H]1[C@@]1(C)OC(=O)CC1)C)C)C)C(=O)O
• Canonical SMILES: OC(=O)CC[C@@]1(C)[C@@H](CC[C@@]2([C@@H]1CC[C@H]1[C@@]2(C)CC[C@@H]1[C@]1(C)CCC(=O)O1)C)C(=C)C
• InChI: InChI=1S/C27H42O4/c1-17(2)18-9-15-26(5)21(24(18,3)13-11-22(28)29)8-7-19-20(10-14-25(19,26)4)27(6)16-12-23(30)31-27/h18-21H,1,7-16H2,2-6H3,(H,28,29)/t18-,19+,20-,21+,24-,25+,26+,27-/m0/s1
• InChIKey: LEKUPXHLKIIVCR-FAKJQIDCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-(prop-1-en-2-yl)-dodecahydro-1H-cyclopenta[a]naphthalen-6-yl]propanoic acid
• IUPAC传统名: 3-[(3S,3aR,5aR,6S,7S,9aR,9bR)-6,9a,9b-trimethyl-3-[(2S)-2-methyl-5-oxooxolan-2-yl]-7-(prop-1-en-2-yl)-decahydrocyclopenta[a]naphthalen-6-yl]propanoic acid
• 别名: Eichlerialactone

登记号

• CAS号: 2202-01-9

理论计算性质

• Acid pKa: 4.966704
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.9411063
• LogD (pH = 7.4): 3.1841097
• Log P: 5.585526
• 摩尔折射率: 121.0715 cm^3
• 极化性: 48.574394 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: Powder