6-methoxy-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one

• ChemBase编号: 136373
• 分子式: C12H12O4
• 平均质量: 220.22128
• 单一同位素质量: 220.07355886
• SMILES: COc1ccc2c(c1)C(=O)CC1(O2)COC1
• Canonical SMILES: COc1ccc2c(c1)C(=O)CC1(O2)COC1
• InChI: InChI=1S/C12H12O4/c1-14-8-2-3-11-9(4-8)10(13)5-12(16-11)6-15-7-12/h2-4H,5-7H2,1H3
• InChIKey: DIZOJHVNWFYJOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methoxy-3,4-dihydrospiro[1-benzopyran-2,3'-oxetane]-4-one
• IUPAC传统名: 6-methoxy-3H-spiro[1-benzopyran-2,3'-oxetane]-4-one
• 别名: 6-Methoxyspiro[chroman-2,3′-oxetan]-4-one

登记号

• MDL号: MFCD14586496
• PubChem SID: 162230643
• PubChem CID: 71309763

理论计算性质

• Acid pKa: 11.329872
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.91892725
• LogD (pH = 7.4): 0.9188769
• Log P: 0.9189279
• 摩尔折射率: 56.1618 cm^3
• 极化性: 22.053867 Å^3
• 极化表面积: 44.76 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H12O4

详细说明

Sigma Aldrich - L500194

Other Notes
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