[(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate

• ChemBase编号: 181132
• 分子式: C22H20O10S
• 平均质量: 476.4532
• 单一同位素质量: 476.07771784
• SMILES: C12=C(O[C@H]3[C@H](S1)O[C@@H]([C@H]([C@@H]3OC(=O)C)OC(=O)C)COC(=O)C)C(=O)c1c(C2=O)cccc1
• Canonical SMILES: CC(=O)O[C@@H]1[C@H]2OC3=C(S[C@@H]2O[C@@H]([C@H]1OC(=O)C)COC(=O)C)C(=O)c1c(C3=O)cccc1
• InChI: InChI=1S/C22H20O10S/c1-9(23)28-8-14-17(29-10(2)24)19(30-11(3)25)20-22(31-14)33-21-16(27)13-7-5-4-6-12(13)15(26)18(21)32-20/h4-7,14,17,19-20,22H,8H2,1-3H3/t14-,17-,19+,20-,22+/m1/s1
• InChIKey: NJUKYOCSAOODHG-NUMOICBXSA-N

名称和登记号

名称

• IUPAC标准名: [(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,6,11,12a-hexahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate
• IUPAC传统名: [(2R,3R,4S,4aR,12aS)-3,4-bis(acetyloxy)-6,11-dioxo-3,4,4a,12a-tetrahydro-2H-1,5-dioxa-12-thiatetracen-2-yl]methyl acetate

登记号

• PubChem SID: 164237042
• PubChem CID: 15714633

理论计算性质

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.5103058
• LogD (pH = 7.4): 0.5103058
• Log P: 0.5103058
• 摩尔折射率: 112.7435 cm^3
• 极化性: 44.481613 Å^3
• 极化表面积: 131.5 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Rare Derivatives of Natural Compounds