[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

• ChemBase编号: 186008
• 分子式: C24H24O12
• 平均质量: 504.44016
• 单一同位素质量: 504.12677621
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1OC1=CC(=O)c2c(C1=O)cccc2)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=CC(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C24H24O12/c1-11(25)31-10-19-21(32-12(2)26)22(33-13(3)27)23(34-14(4)28)24(36-19)35-18-9-17(29)15-7-5-6-8-16(15)20(18)30/h5-9,19,21-24H,10H2,1-4H3/t19-,21-,22+,23-,24-/m1/s1
• InChIKey: PCIKOXAOUDWGHD-PFKOEMKTSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dioxo-1,4-dihydronaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-[(1,4-dioxonaphthalen-2-yl)oxy]oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164241918
• PubChem CID: 181699

理论计算性质

• Acid pKa: 12.029352
• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.43902704
• LogD (pH = 7.4): 0.4390173
• Log P: 0.43902716
• 摩尔折射率: 117.1699 cm^3
• 极化性: 46.634758 Å^3
• 极化表面积: 157.8 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: false

分子性质

产品相关信息

• 简要说明: Isomers
• 分类: Derivatives & analogs of Natural Compounds