methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

• ChemBase编号: 187501
• 分子式: C21H36O4
• 平均质量: 352.50814
• 单一同位素质量: 352.26135963
• SMILES: C(=C\[C@@H](O)CCCCC)/[C@@H]1[C@H](C(=O)CC1)CCCCCCC(=O)OC
• Canonical SMILES: CCCCC[C@@H](/C=C/[C@H]1CCC(=O)[C@@H]1CCCCCCC(=O)OC)O
• InChI: InChI=1S/C21H36O4/c1-3-4-7-10-18(22)15-13-17-14-16-20(23)19(17)11-8-5-6-9-12-21(24)25-2/h13,15,17-19,22H,3-12,14,16H2,1-2H3/b15-13+/t17-,18-,19+/m0/s1
• InChIKey: ITRBVGLWLFOKTQ-DQUZTPNMSA-N

名称和登记号

名称

• IUPAC标准名: methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate
• IUPAC传统名: methyl 7-[(1R,2R)-2-[(1E,3S)-3-hydroxyoct-1-en-1-yl]-5-oxocyclopentyl]heptanoate

登记号

• PubChem SID: 164243411
• PubChem CID: 11873547

理论计算性质

• Acid pKa: 17.680628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 4.885943
• LogD (pH = 7.4): 4.8859434
• Log P: 4.8859434
• 摩尔折射率: 101.6491 cm^3
• 极化性: 39.892128 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds