4-{1-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenyl acetate

• ChemBase编号: 185294
• 分子式: C32H34O6
• 平均质量: 514.60876
• 单一同位素质量: 514.23553881
• SMILES: C1(OC(=O)c2c1cccc2)(c1cc(c(cc1C)OC(=O)C)C(C)C)c1cc(c(cc1C)OC(=O)C)C(C)C
• Canonical SMILES: CC(=O)Oc1cc(C)c(cc1C(C)C)C1(OC(=O)c2c1cccc2)c1cc(C(C)C)c(cc1C)OC(=O)C
• InChI: InChI=1S/C32H34O6/c1-17(2)24-15-27(19(5)13-29(24)36-21(7)33)32(26-12-10-9-11-23(26)31(35)38-32)28-16-25(18(3)4)30(14-20(28)6)37-22(8)34/h9-18H,1-8H3
• InChIKey: IDSHJIKWDNOMJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[4-(acetyloxy)-2-methyl-5-(propan-2-yl)phenyl]-3-oxo-1,3-dihydro-2-benzofuran-1-yl}-5-methyl-2-(propan-2-yl)phenyl acetate
• IUPAC传统名: 4-{1-[4-(acetyloxy)-5-isopropyl-2-methylphenyl]-3-oxo-2-benzofuran-1-yl}-2-isopropyl-5-methylphenyl acetate

登记号

• PubChem SID: 164241204
• PubChem CID: 3091819

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 7.691815
• LogD (pH = 7.4): 7.691815
• Log P: 7.691815
• 摩尔折射率: 147.8043 cm^3
• 极化性: 56.45876 Å^3
• 极化表面积: 78.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds