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

• ChemBase编号: 185110
• 分子式: C25H26O12
• 平均质量: 518.46674
• 单一同位素质量: 518.14242627
• SMILES: C1(=C(C(=O)c2c(C1=O)cccc2)C)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](OC2=C(C)C(=O)c3c(C2=O)cccc3)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C25H26O12/c1-11-19(30)16-8-6-7-9-17(16)20(31)21(11)37-25-24(35-15(5)29)23(34-14(4)28)22(33-13(3)27)18(36-25)10-32-12(2)26/h6-9,18,22-25H,10H2,1-5H3/t18-,22-,23+,24-,25+/m1/s1
• InChIKey: MPDYUGJKEZLSFR-OYQVZKCKSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164241020
• PubChem CID: 16396183

理论计算性质

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 0.8345776
• LogD (pH = 7.4): 0.8345776
• Log P: 0.8345776
• 摩尔折射率: 121.527 cm^3
• 极化性: 48.453392 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

• 分类: Rare Derivatives of Natural Compounds