3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxo-3aH,4H,8bH-indeno[1,2-b]furan-3-carboxylic acid

• ChemBase编号: 184947
• 分子式: C13H10O7
• 平均质量: 278.2143
• 单一同位素质量: 278.04265266
• SMILES: C12(C(OC(=C1C(=O)O)CO)(c1c(C2=O)cccc1)O)O
• Canonical SMILES: OCC1=C(C(=O)O)C2(C(O1)(O)c1ccccc1C2=O)O
• InChI: InChI=1S/C13H10O7/c14-5-8-9(11(16)17)12(18)10(15)6-3-1-2-4-7(6)13(12,19)20-8/h1-4,14,18-19H,5H2,(H,16,17)
• InChIKey: LCIVSOVUGDIACQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxo-3aH,4H,8bH-indeno[1,2-b]furan-3-carboxylic acid
• IUPAC传统名: 3a,8b-dihydroxy-2-(hydroxymethyl)-4-oxoindeno[1,2-b]furan-3-carboxylic acid

登记号

• PubChem SID: 164240857
• PubChem CID: 3470906

理论计算性质

• Acid pKa: 3.7443924
• 质子受体: 7
• 质子供体: 4
• LogD (pH = 5.5): -2.59045
• LogD (pH = 7.4): -4.123647
• Log P: -0.8345071
• 摩尔折射率: 64.8497 cm^3
• 极化性: 24.839748 Å^3
• 极化表面积: 124.29 Å^2
• 可自由旋转的化学键: 2
• 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