(2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl acetate

• ChemBase编号: 204436
• 分子式: C24H26O10
• 平均质量: 474.45724
• 单一同位素质量: 474.15259703
• SMILES: [C@H]1([C@H]([C@H](OC(=O)C)CO[C@H]1Oc1cc2oc(=O)c3c(c2cc1)CCCC3)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@H]1[C@@H](OC[C@H]([C@@H]1OC(=O)C)OC(=O)C)Oc1ccc2c(c1)oc(=O)c1c2CCCC1
• InChI: InChI=1S/C24H26O10/c1-12(25)30-20-11-29-24(22(32-14(3)27)21(20)31-13(2)26)33-15-8-9-17-16-6-4-5-7-18(16)23(28)34-19(17)10-15/h8-10,20-22,24H,4-7,11H2,1-3H3/t20-,21+,22-,24+/m1/s1
• InChIKey: USDKAEDZRADIIA-GBAAUQCPSA-N

名称和登记号

名称

• IUPAC标准名: (2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({6-oxo-6H,7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl acetate
• IUPAC传统名: (2S,3R,4S,5R)-4,5-bis(acetyloxy)-2-({6-oxo-7H,8H,9H,10H-cyclohexa[c]chromen-3-yl}oxy)oxan-3-yl acetate

登记号

• PubChem SID: 164260346
• PubChem CID: 16401134

理论计算性质

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 2.2857938
• LogD (pH = 7.4): 2.2857938
• Log P: 2.2857938
• 摩尔折射率: 113.2048 cm^3
• 极化性: 45.70626 Å^3
• 极化表面积: 123.66 Å^2
• 可自由旋转的化学键: 8
• 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