(1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate

• ChemBase编号: 187660
• 分子式: C18H14O6
• 平均质量: 326.30016
• 单一同位素质量: 326.07903817
• SMILES: [C@@H]12Oc3c([C@@H]1COc1c2ccc(c1)OC(=O)C)cc1c(c3)OCO1
• Canonical SMILES: CC(=O)Oc1ccc2c(c1)OC[C@@H]1[C@H]2Oc2c1cc1c(c2)OCO1
• InChI: InChI=1S/C18H14O6/c1-9(19)23-10-2-3-11-14(4-10)20-7-13-12-5-16-17(22-8-21-16)6-15(12)24-18(11)13/h2-6,13,18H,7-8H2,1H3/t13-,18-/m0/s1
• InChIKey: WZECBNBWQFRXNF-UGSOOPFHSA-N

名称和登记号

名称

• IUPAC标准名: (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate
• IUPAC传统名: (1R,12R)-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2,4(8),9,13(18),14,16-hexaen-16-yl acetate

登记号

• PubChem SID: 164243570
• PubChem CID: 159637

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.2009544
• LogD (pH = 7.4): 2.2009544
• Log P: 2.2009544
• 摩尔折射率: 81.5163 cm^3
• 极化性: 32.20481 Å^3
• 极化表面积: 63.22 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: Genuine Natural Compounds