(2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 227387
• 分子式: C20H18O5
• 平均质量: 338.35392
• 单一同位素质量: 338.11542368
• SMILES: C\1(=C/c2cc3c(OCCO3)cc2)/C(=O)c2c(C1)cc(c(c2)OC)OC
• Canonical SMILES: COc1cc2c(cc1OC)C/C(=C/c1ccc3c(c1)OCCO3)/C2=O
• InChI: InChI=1S/C20H18O5/c1-22-17-10-13-9-14(20(21)15(13)11-18(17)23-2)7-12-3-4-16-19(8-12)25-6-5-24-16/h3-4,7-8,10-11H,5-6,9H2,1-2H3/b14-7-
• InChIKey: OZCYRGJGENFECA-AUWJEWJLSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: (2Z)-2-(2,3-dihydro-1,4-benzodioxin-6-ylmethylidene)-5,6-dimethoxy-3H-inden-1-one

登记号

• PubChem SID: 164283297
• PubChem CID: 71754517

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.0887926
• LogD (pH = 7.4): 3.0887926
• Log P: 3.0887926
• 摩尔折射率: 93.7559 cm^3
• 极化性: 35.78699 Å^3
• 极化表面积: 53.99 Å^2
• 可自由旋转的化学键: 3
• 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