[(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

• ChemBase编号: 199271
• 分子式: C28H28O12
• 平均质量: 556.51472
• 单一同位素质量: 556.15807634
• SMILES: [C@H]1([C@H]([C@@H]([C@H](O[C@H]1Oc1c(c2oc(=O)c3c(c2cc1)cccc3)C)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OC[C@H]1O[C@@H](Oc2ccc3c(c2C)oc(=O)c2c3cccc2)[C@@H]([C@H]([C@@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C28H28O12/c1-13-21(11-10-19-18-8-6-7-9-20(18)27(33)40-23(13)19)38-28-26(37-17(5)32)25(36-16(4)31)24(35-15(3)30)22(39-28)12-34-14(2)29/h6-11,22,24-26,28H,12H2,1-5H3/t22-,24-,25+,26-,28-/m1/s1
• InChIKey: SBHLOPJFMRUCQH-HOZVGSINSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxo-6H-benzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,5R,6S)-3,4,5-tris(acetyloxy)-6-({4-methyl-6-oxobenzo[c]chromen-3-yl}oxy)oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164255181
• PubChem CID: 16399369

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.631617
• LogD (pH = 7.4): 2.631617
• Log P: 2.631617
• 摩尔折射率: 132.7116 cm^3
• 极化性: 54.49991 Å^3
• 极化表面积: 149.96 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: Derivatives & analogs of Natural Compounds