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

• ChemBase编号: 228100
• 分子式: C20H20O6
• 平均质量: 356.3692
• 单一同位素质量: 356.12598836
• SMILES: C\1(=C/c2cc(c(c(c2)OC)O)OC)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cc(OC)c(c(c1)OC)O)/C2=O
• InChI: InChI=1S/C20H20O6/c1-23-15-9-12-8-13(19(21)14(12)10-16(15)24-2)5-11-6-17(25-3)20(22)18(7-11)26-4/h5-7,9-10,22H,8H2,1-4H3/b13-5-
• InChIKey: QRQULHYMFADSAK-ACAGNQJTSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164284010
• PubChem CID: 71755217

理论计算性质

• Acid pKa: 8.897688
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.9565797
• LogD (pH = 7.4): 2.9432607
• Log P: 2.9567523
• 摩尔折射率: 97.7058 cm^3
• 极化性: 37.134842 Å^3
• 极化表面积: 74.22 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