2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one

• ChemBase编号: 181012
• 分子式: C16H14O5
• 平均质量: 286.27936
• 单一同位素质量: 286.08412355
• SMILES: c1(C(=O)Cc2cc3c(OCCO3)cc2)c(cc(cc1)O)O
• Canonical SMILES: Oc1ccc(c(c1)O)C(=O)Cc1ccc2c(c1)OCCO2
• InChI: InChI=1S/C16H14O5/c17-11-2-3-12(14(19)9-11)13(18)7-10-1-4-15-16(8-10)21-6-5-20-15/h1-4,8-9,17,19H,5-7H2
• InChIKey: LYEBOTAMLVBLFZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dihydroxyphenyl)ethan-1-one
• IUPAC传统名: 2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-(2,4-dihydroxyphenyl)ethanone

登记号

• PubChem SID: 164236922
• PubChem CID: 927576

理论计算性质

• Acid pKa: 7.874374
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 2.9194174
• LogD (pH = 7.4): 2.7965686
• Log P: 2.921235
• 摩尔折射率: 76.1019 cm^3
• 极化性: 29.196665 Å^3
• 极化表面积: 75.99 Å^2
• 可自由旋转的化学键: 3
• 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