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

• ChemBase编号: 211049
• 分子式: C28H32O12
• 平均质量: 560.54648
• 单一同位素质量: 560.18937646
• 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/C28H32O12/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/h10-11,22,24-26,28H,6-9,12H2,1-5H3/t22-,24+,25+,26-,28-/m1/s1
• InChIKey: XZVTYSMAGDMFFS-XCUBKVFDSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164266959
• PubChem CID: 16403627

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.6100059
• LogD (pH = 7.4): 2.6100059
• Log P: 2.6100059
• 摩尔折射率: 133.36 cm^3
• 极化性: 53.81628 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