(2Z)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227421
• 分子式: C19H18O6
• 平均质量: 342.34262
• 单一同位素质量: 342.1103383
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)O)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cc(O)c(c(c1)OC)O)/C2=O
• InChI: InChI=1S/C19H18O6/c1-23-15-8-11-7-12(18(21)13(11)9-16(15)24-2)4-10-5-14(20)19(22)17(6-10)25-3/h4-6,8-9,20,22H,7H2,1-3H3/b12-4-
• InChIKey: ALKWQYOVOSVLCN-QCDXTXTGSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-2-[(3,4-dihydroxy-5-methoxyphenyl)methylidene]-5,6-dimethoxy-3H-inden-1-one

登记号

• PubChem SID: 164283331
• PubChem CID: 71754549

理论计算性质

• Acid pKa: 9.323601
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.8107934
• LogD (pH = 7.4): 2.8057468
• Log P: 2.8108582
• 摩尔折射率: 93.2235 cm^3
• 极化性: 35.228657 Å^3
• 极化表面积: 85.22 Å^2
• 可自由旋转的化学键: 4
• 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