(2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one

• ChemBase编号: 218951
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: C\1(=C\c2cc3c(c(c2)OC)OCCO3)/C(=O)c2c(O1)cc(cc2)O
• Canonical SMILES: COc1cc(/C=C/2\Oc3c(C2=O)ccc(c3)O)cc2c1OCCO2
• InChI: InChI=1S/C18H14O6/c1-21-15-7-10(8-16-18(15)23-5-4-22-16)6-14-17(20)12-3-2-11(19)9-13(12)24-14/h2-3,6-9,19H,4-5H2,1H3/b14-6-
• InChIKey: XURFTPFINOLREX-NSIKDUERSA-N

名称和登记号

名称

• IUPAC标准名: (2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-2,3-dihydro-1-benzofuran-3-one
• IUPAC传统名: (2Z)-6-hydroxy-2-[(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)methylidene]-1-benzofuran-3-one

登记号

• PubChem SID: 164274861
• PubChem CID: 16408887

理论计算性质

• Acid pKa: 7.6523905
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.251145
• LogD (pH = 7.4): 2.0629725
• Log P: 2.2541702
• 摩尔折射率: 86.4478 cm^3
• 极化性: 32.7403 Å^3
• 极化表面积: 74.22 Å^2
• 可自由旋转的化学键: 2
• 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