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52522-49-3 molecular structure
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(3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate

ChemBase ID: 138824
Molecular Formular: C33H31NO8
Molecular Mass: 569.60114
Monoisotopic Mass: 569.20496696
SMILES and InChIs

SMILES:
c1ccc(cc1)COC[C@@H]1[C@H]([C@@H](C(O1)OC(=O)c1ccc(cc1)[N+](=O)[O-])OCc1ccccc1)OCc1ccccc1
Canonical SMILES:
O=C(c1ccc(cc1)[N+](=O)[O-])OC1O[C@@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)COCc1ccccc1
InChI:
InChI=1S/C33H31NO8/c35-32(27-16-18-28(19-17-27)34(36)37)42-33-31(40-22-26-14-8-3-9-15-26)30(39-21-25-12-6-2-7-13-25)29(41-33)23-38-20-24-10-4-1-5-11-24/h1-19,29-31,33H,20-23H2/t29-,30-,31+,33?/m1/s1
InChIKey:
VBDBDZHLJKDSSB-UFRUDBOASA-N

Cite this record

CBID:138824 http://www.chembase.cn/molecule-138824.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate
IUPAC Traditional name
(3S,4R,5R)-3,4-bis(benzyloxy)-5-[(benzyloxy)methyl]oxolan-2-yl 4-nitrobenzoate
Synonyms
2,3,5-Tri-O-benzyl-1-O-(4-nitrobenzoyl)-D-arabinofuranose, predominantly α anomer
1-O-(4-Nitrobenzoyl)-2,3,5-tri-O-benzyl-D-arabinofuranose
2,3,5-Tri-O-benzyl-1-O-(4-nitrobenzoyl)-D-arabinofuranose
2,3,5-Tri-O-benzyl-D-arabinofuranose 1-(4-nitrobenzoate)
2,3,5-三-O-苄基-1-O-(4-硝基苯甲酰基)-D-阿拉伯呋喃糖(主要为 α 异头物)
1-O-(4-硝基苯甲酰基)-2,3,5-三-O-苄基-D-阿拉伯呋喃糖
2,3,5-三-O-苄基-1-O-(4-硝基苯甲酰基)-D-阿拉伯呋喃糖
2,3,5-三-O-苄基-D-阿拉伯呋喃糖-1-(4-硝基苯甲酸酯)
CAS Number
52522-49-3
31598-79-5
EC Number
257-992-5
MDL Number
MFCD00038477
Beilstein Number
1303859
PubChem SID
24862368
162233075
24859889
PubChem CID
97076

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 97076 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.2358785  LogD (pH = 7.4) 7.2358785 
Log P 7.2358785  Molar Refractivity 155.199 cm3
Polarizability 60.31644 Å3 Polar Surface Area 109.04 Å2
Rotatable Bonds 14  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
69-72 °C(lit.) expand Show data source
86-88 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +57°, c = 1.2 in methylene chloride expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C33H31NO8 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 332356 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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