(2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227856
• 分子式: C20H18O6
• 平均质量: 354.35332
• 单一同位素质量: 354.1103383
• SMILES: C\1(=C/c2cc3c(c(c2)OC)OCO3)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1cc(OC)c3c(c1)OCO3)/C2=O
• InChI: InChI=1S/C20H18O6/c1-22-15-8-12-7-13(19(21)14(12)9-16(15)23-2)4-11-5-17(24-3)20-18(6-11)25-10-26-20/h4-6,8-9H,7,10H2,1-3H3/b13-4-
• InChIKey: WBAZZWWXGLBQIN-PQMHYQBVSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-5,6-dimethoxy-2-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methylidene]-3H-inden-1-one

登记号

• PubChem SID: 164283766
• PubChem CID: 71754974

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.0412223
• LogD (pH = 7.4): 3.0412223
• Log P: 3.0412223
• 摩尔折射率: 95.0286 cm^3
• 极化性: 36.481297 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