8-(acetyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate

• ChemBase编号: 185057
• 分子式: C23H20O8
• 平均质量: 424.4001
• 单一同位素质量: 424.1158176
• SMILES: c1(c(=O)c2c(oc1C)c(c(OC(=O)C)cc2)OC(=O)C)c1cc2c(OCCCO2)cc1
• Canonical SMILES: CC(=O)Oc1c(ccc2c1oc(C)c(c2=O)c1ccc2c(c1)OCCCO2)OC(=O)C
• InChI: InChI=1S/C23H20O8/c1-12-20(15-5-7-17-19(11-15)28-10-4-9-27-17)21(26)16-6-8-18(30-13(2)24)23(22(16)29-12)31-14(3)25/h5-8,11H,4,9-10H2,1-3H3
• InChIKey: BLYUEBQTZMFMCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(acetyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxo-4H-chromen-7-yl acetate
• IUPAC传统名: 8-(acetyloxy)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methyl-4-oxochromen-7-yl acetate

登记号

• PubChem SID: 164240967
• PubChem CID: 1547794

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.3272552
• LogD (pH = 7.4): 2.3272552
• Log P: 2.3272552
• 摩尔折射率: 109.6469 cm^3
• 极化性: 42.189003 Å^3
• 极化表面积: 97.36 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: Rare Derivatives of Natural Compounds