(1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.02,10.04,8.013,18]icosa-2(10),3,8,17-tetraen-16-one

• ChemBase编号: 306276
• 分子式: C16H14O7
• 平均质量: 318.27816
• 单一同位素质量: 318.07395279
• SMILES: C1(=O)CC[C@]2(C(=C1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)OC[C@@]1([C@H]2Oc2c1cc1c(c2)OCO1)O)O
• InChI: InChI=1S/C16H14O7/c17-8-1-2-15(18)13(3-8)20-6-16(19)9-4-11-12(22-7-21-11)5-10(9)23-14(15)16/h3-5,14,18-19H,1-2,6-7H2/t14-,15+,16+/m0/s1
• InChIKey: UQXCWJTUYMGOHA-ARFHVFGLSA-N

名称和登记号

名称

• IUPAC标准名: (1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,17-tetraen-16-one
• IUPAC传统名: (1S,12R,13S)-1,13-dihydroxy-5,7,11,19-tetraoxapentacyclo[10.8.0.0^2,^1^0.0^4,^8.0^1^3,^1^8]icosa-2(10),3,8,17-tetraen-16-one
• 别名: BBP03078

理论计算性质

• Acid pKa: 11.874034
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.17885801
• LogD (pH = 7.4): -0.1788724
• Log P: -0.17885783
• 摩尔折射率: 75.8163 cm^3
• 极化性: 29.769073 Å^3
• 极化表面积: 94.45 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Powder