[(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate

• ChemBase编号: 192235
• 分子式: C32H32O14
• 平均质量: 640.58808
• 单一同位素质量: 640.1792057
• SMILES: C1(C([C@H](C(O[C@H]1Oc1cc2c(c(=O)c(co2)c2cc3c(OCCCO3)cc2)cc1)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
• Canonical SMILES: CC(=O)OCC1O[C@@H](Oc2ccc3c(c2)occ(c3=O)c2ccc3c(c2)OCCCO3)C(C([C@H]1OC(=O)C)OC(=O)C)OC(=O)C
• InChI: InChI=1S/C32H32O14/c1-16(33)40-15-27-29(42-17(2)34)30(43-18(3)35)31(44-19(4)36)32(46-27)45-21-7-8-22-25(13-21)41-14-23(28(22)37)20-6-9-24-26(12-20)39-11-5-10-38-24/h6-9,12-14,27,29-32H,5,10-11,15H2,1-4H3/t27?,29-,30?,31?,32+/m0/s1
• InChIKey: BLRBRAOBLXHYAY-HYCRVGSDSA-N

名称和登记号

名称

• IUPAC标准名: [(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxo-4H-chromen-7-yl]oxy}oxan-2-yl]methyl acetate
• IUPAC传统名: [(3S,6S)-3,4,5-tris(acetyloxy)-6-{[3-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-4-oxochromen-7-yl]oxy}oxan-2-yl]methyl acetate

登记号

• PubChem SID: 164248145
• PubChem CID: 16397810

理论计算性质

• 质子受体: 10
• 质子供体: 0
• LogD (pH = 5.5): 2.1035287
• LogD (pH = 7.4): 2.1035287
• Log P: 2.1035287
• 摩尔折射率: 152.2943 cm^3
• 极化性: 61.159077 Å^3
• 极化表面积: 168.42 Å^2
• 可自由旋转的化学键: 12
• 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