(2Z)-5,6-dimethoxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227434
• 分子式: C21H20O6
• 平均质量: 368.3799
• 单一同位素质量: 368.12598836
• SMILES: C\1(=C/c2cc3c(c(c2)OC)OCCO3)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc(/C=C\2/Cc3c(C2=O)cc(c(c3)OC)OC)cc2c1OCCO2
• InChI: InChI=1S/C21H20O6/c1-23-16-10-13-9-14(20(22)15(13)11-17(16)24-2)6-12-7-18(25-3)21-19(8-12)26-4-5-27-21/h6-8,10-11H,4-5,9H2,1-3H3/b14-6-
• InChIKey: RIDUZYUHPBJMHX-NSIKDUERSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5,6-dimethoxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-5,6-dimethoxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-3H-inden-1-one

登记号

• PubChem SID: 164283344
• PubChem CID: 71754563

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.9311213
• LogD (pH = 7.4): 2.9311213
• Log P: 2.9311213
• 摩尔折射率: 100.2191 cm^3
• 极化性: 38.319958 Å^3
• 极化表面积: 63.22 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