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151909-88-5 molecular structure
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(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl 4-nitrobenzoate

ChemBase ID: 175221
Molecular Formular: C34H33NO8
Molecular Mass: 583.62772
Monoisotopic Mass: 583.22061702
SMILES and InChIs

SMILES:
[C@@H]1([C@H]([C@@H]([C@@H](C(O1)OC(=O)c1ccc(cc1)[N+](=O)[O-])OCc1ccccc1)OCc1ccccc1)OCc1ccccc1)C
Canonical SMILES:
C[C@@H]1OC(OC(=O)c2ccc(cc2)[N+](=O)[O-])[C@H]([C@H]([C@@H]1OCc1ccccc1)OCc1ccccc1)OCc1ccccc1
InChI:
InChI=1S/C34H33NO8/c1-24-30(39-21-25-11-5-2-6-12-25)31(40-22-26-13-7-3-8-14-26)32(41-23-27-15-9-4-10-16-27)34(42-24)43-33(36)28-17-19-29(20-18-28)35(37)38/h2-20,24,30-32,34H,21-23H2,1H3/t24-,30+,31+,32-,34?/m0/s1
InChIKey:
FPWKKDQDBGGPFW-DPCMSISUSA-N

Cite this record

CBID:175221 http://www.chembase.cn/molecule-175221.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl 4-nitrobenzoate
IUPAC Traditional name
(3S,4R,5R,6S)-3,4,5-tris(benzyloxy)-6-methyloxan-2-yl 4-nitrobenzoate
Synonyms
6-Deoxy-2,3,4-tris-O-(phenylmethyl)-L-galactopyranose 4-Nitrobenzoate
p-Nitrobenzoyl-2,3,4-tri-O-benzyl-α,β-L-fucopyranose
CAS Number
151909-88-5
PubChem SID
164231131
PubChem CID
11146303

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N495000 external link Add to cart
PubChem 11146303 external link
Data Source Data ID Price
TRC
N495000 external link Add to cart Please log in.
Data Source Data ID
PubChem 11146303 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.6524534  LogD (pH = 7.4) 7.6524534 
Log P 7.6524534  Molar Refractivity 159.6178 cm3
Polarizability 62.15545 Å3 Polar Surface Area 109.04 Å2
Rotatable Bonds 13  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
136-139°C expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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