(1s,4s)-1-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]octan-3-one

• ChemBase编号: 184539
• 分子式: C15H18O4
• 平均质量: 262.30102
• 单一同位素质量: 262.12050906
• SMILES: [C@@]12(OC(=O)[C@H](CC1)CC2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)[C@]12CC[C@H](CC1)C(=O)O2
• InChI: InChI=1S/C15H18O4/c1-17-12-4-3-11(9-13(12)18-2)15-7-5-10(6-8-15)14(16)19-15/h3-4,9-10H,5-8H2,1-2H3/t10-,15+
• InChIKey: MJEPEUXKUROQSZ-AVCCJPFPSA-N

名称和登记号

名称

• IUPAC标准名: (1s,4s)-1-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]octan-3-one
• IUPAC传统名: (1s,4s)-1-(3,4-dimethoxyphenyl)-2-oxabicyclo[2.2.2]octan-3-one

登记号

• PubChem SID: 164240449
• PubChem CID: 928709

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.5008085
• LogD (pH = 7.4): 2.5008085
• Log P: 2.5008085
• 摩尔折射率: 69.4518 cm^3
• 极化性: 27.570816 Å^3
• 极化表面积: 44.76 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: Rare Derivatives of Natural Compounds