2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

• ChemBase编号: 186255
• 分子式: C16H18O6
• 平均质量: 306.31052
• 单一同位素质量: 306.1103383
• SMILES: c1(c2c(c(cc(c2)CO)OC)O)c(c(cc(c1)CO)OC)O
• Canonical SMILES: COc1cc(CO)cc(c1O)c1cc(CO)cc(c1O)OC
• InChI: InChI=1S/C16H18O6/c1-21-13-5-9(7-17)3-11(15(13)19)12-4-10(8-18)6-14(22-2)16(12)20/h3-6,17-20H,7-8H2,1-2H3
• InChIKey: CXVCUWXYWXMTCF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol
• IUPAC传统名: 2-[2-hydroxy-5-(hydroxymethyl)-3-methoxyphenyl]-4-(hydroxymethyl)-6-methoxyphenol

登记号

• PubChem SID: 164242165
• PubChem CID: 145703

理论计算性质

• Acid pKa: 9.136367
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): 1.1631988
• LogD (pH = 7.4): 1.1554381
• Log P: 1.1632985
• 摩尔折射率: 81.7142 cm^3
• 极化性: 32.43985 Å^3
• 极化表面积: 99.38 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds