2089577-97-7 (((4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol)

快速询单

结构式：

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diolMOL文件

CAS号：

2089577-97-7

英文名称：

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol

分子式：

C₈H₁₆O₄

分子量：

176.210243225098

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol(2089577-97-7)名称与标识符

名称

中文别名：

阿奇霉素杂质48;

英文别名：

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol;Q4859770;SCHEMBL8026553;starbld0025828;2089577-97-7;Azithromycin Impurity 48;

标识符

InChIKey：

YHVUVJYEERGYNU-SBEGJHHSSA-N

Inchi：

1S/C8H16O4/c1-5-7(10)8(2,11-3)4-6(9)12-5/h5-7,9-10H,4H2,1-3H3/t5-,6?,7-,8+/m0/s1

SMILES：

O1C(C[C@](C)([C@H]([C@@H]1C)O)OC)O

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol(2089577-97-7)物化性质

实验特性

沸点 : 285.7±40.0 °C(Predicted)
溶解度 : Dichloromethane; DMSO; Methanol
酸度系数(pKa) : 12.73±0.70(Predicted)
密度 : 1.15±0.1 g/cm3(Predicted)

计算特性

精确分子量 : 176.10485899g/mol
氢键供体数量 : 2
氢键受体数量 : 4
可旋转化学键数量 : 1
同位素质量 : 176.10485899g/mol
重原子数量 : 12
复杂度 : 161
同位素原子数量 : 0
确定原子立构中心数量 : 3
不确定原子立构中心数量 : 1
确定化学键立构中心数量 : 0
不确定化学键立构中心数量 : 0
共价键单元数量 : 1
疏水参数计算参考值（XlogP） : -0.4
拓扑分子极性表面积 : 58.9Å²

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol(2089577-97-7)安全信息

储存条件： -20°C Freezer

(4R,5S,6S)-4-Methoxy-4,6-dimethyltetrahydro-2H-pyran-2,5-diol(2089577-97-7)相关文献

1. Novel 3-O-α-L-cladinosyl sixteen-membered macrolide antibacterials
Alan K. Mallams,Randall R. Rossman J. Chem. Soc. Perkin Trans. 1 1989 799
2. Roxithromycin degradation by acidic hydrolysis and photocatalysis
Anna Kwiecień,Jan Krzek,Pawe? ?mudzki,Urszula Matoga,Maciej D?ugosz,Krzysztof Szczubia?ka,Maria Nowakowska Anal. Methods 2014 6 6414
3. Branched-chain sugars. Part VII. The synthesis of D-mycarose and D-cladinose
B. Flaherty,W. G. Overend,N. R. Williams J. Chem. Soc. C 1966 398
4. Modification of post-PKS tailoring steps through combinatorial biosynthesis
Uwe Rix,Carsten Fischer,Lily L. Remsing,Jürgen Rohr Nat. Prod. Rep. 2002 19 542
5. Type I polyketide biosynthesis in bacteria (Part A—erythromycin biosynthesis)
Bernard J. Rawlings Nat. Prod. Rep. 2001 18 190
6. A comprehensive review of glycosylated bacterial natural products
Sherif I. Elshahawi,Khaled A. Shaaban,Madan K. Kharel,Jon S. Thorson Chem. Soc. Rev. 2015 44 7591
7. A conformational exploration of the protonated and unprotonated macrolide antibiotic roxithromycin: comparative study by molecular dynamics and NMR spectroscopy in solution
Josyane Gharbi-Benarous,Patrick Ladam,Marcel Delaforge,Jean-Pierre Girault J. Chem. Soc. Perkin Trans. 2 1992 1989
8. Post-PKS tailoring steps in natural product-producing actinomycetes from the perspective of combinatorial biosynthesis
Carlos Olano,Carmen Méndez,José A. Salas Nat. Prod. Rep. 2010 27 571
9. An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis
Isabel S. Hernandes,Haroldo C. Da Silva,Hélio F. Dos Santos,Eloah P. ávila,Mauro V. De Almeida,Matheus G. R. Gomes,Diego F. S. Paschoal,Wagner B. De Almeida Phys. Chem. Chem. Phys. 2022 24 22845
10. A comparative investigation of the consistent valence and extensible systematic force fields. A case study on the conformation of erythromycin A in benzene
José C. Martins,Rudolph Willem,Monique Biesemans J. Chem. Soc. Perkin Trans. 2 1999 1513

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