2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1λ4-chromen-1-ylium

• ChemBase编号: 125516
• 分子式: C15H11O7+
• 平均质量: 303.24364
• 单一同位素质量: 303.05047769
• SMILES: Oc1ccc(cc1O)c1[o+]c2cc(O)c(O)c(O)c2cc1O
• Canonical SMILES: Oc1cc2c([o+]c1c1ccc(c(c1)O)O)cc(c(c2O)O)O
• InChI: InChI=1S/C15H10O7/c16-8-2-1-6(3-9(8)17)15-11(19)4-7-12(22-15)5-10(18)14(21)13(7)20/h1-5H,(H5-,16,17,18,19,20,21)/p+1
• InChIKey: PWDAKBACEAGRSH-UHFFFAOYSA-O

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dihydroxyphenyl)-3,5,6,7-tetrahydroxy-1λ^4-chromen-1-ylium
• IUPAC传统名: 6-hydroxycyanidin
• 别名: 3,3',4',5,6,7-hexahydroxy flavylium chloride; 6-Hydroxycyanidin; Quercetagetinidin; 6-Hydroxycyanidin

登记号

• CAS号: 42529-06-6
• PubChem SID: 162219866
• PubChem CID: 441697
• Chemspider ID: 390305
• 维基百科标题: 6-Hydroxycyanidin

理论计算性质

• Acid pKa: 5.5384064
• 质子受体: 6
• 质子供体: 6
• LogD (pH = 5.5): 2.4731262
• LogD (pH = 7.4): 0.27224976
• Log P: 2.7659
• 摩尔折射率: 86.094 cm^3
• 极化性: 30.959074 Å^3
• 极化表面积: 134.52 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: false