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80035-36-5 molecular structure
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2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione

ChemBase ID: 161488
Molecular Formular: C35H33NO7
Molecular Mass: 579.63902
Monoisotopic Mass: 579.2257024
SMILES and InChIs

SMILES:
[C@@H]1([C@@H](C([C@@H](OC1COCc1ccccc1)OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1)O
Canonical SMILES:
O[C@@H]1C(COCc2ccccc2)O[C@H](C([C@H]1OCc1ccccc1)N1C(=O)c2c(C1=O)cccc2)OCc1ccccc1
InChI:
InChI=1S/C35H33NO7/c37-31-29(23-40-20-24-12-4-1-5-13-24)43-35(42-22-26-16-8-3-9-17-26)30(32(31)41-21-25-14-6-2-7-15-25)36-33(38)27-18-10-11-19-28(27)34(36)39/h1-19,29-32,35,37H,20-23H2/t29?,30?,31-,32-,35-/m1/s1
InChIKey:
RXHWITVEJRNKIS-URFFWBCKSA-N

Cite this record

CBID:161488 http://www.chembase.cn/molecule-161488.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]-2,3-dihydro-1H-isoindole-1,3-dione
IUPAC Traditional name
2-[(2R,4R,5S)-2,4-bis(benzyloxy)-6-[(benzyloxy)methyl]-5-hydroxyoxan-3-yl]isoindole-1,3-dione
Synonyms
Phenylmethyl 2-Deoxy-2-(1,3-dihydro-1,3-dioxo-2H-isoindol-2-yl)-3,6-bis-O-(phenylmethyl)-β-D-glucopyranoside
Benzyl 2-Deoxy-2-phthalimido-3,6-di-O-benzyl-β-D-glucopyranoside
CAS Number
80035-36-5
PubChem SID
162255623
PubChem CID
46783556

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC B234855 external link Add to cart
PubChem 46783556 external link
Data Source Data ID Price
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Data Source Data ID
PubChem 46783556 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.078056  H Acceptors
H Donor LogD (pH = 5.5) 5.6059356 
LogD (pH = 7.4) 5.605935  Log P 5.605936 
Molar Refractivity 159.965 cm3 Polarizability 62.135403 Å3
Polar Surface Area 94.53 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Dichloromethane expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Colourless Oil expand Show data source
MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Hagihara, S., et al.: J. Med. Chem., 48, 3126 (2005)
  • • Nakano, J., et al.: Bioorg. Med. Chem. Lett., 16, 928 (2005)
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PATENTS

PATENTS

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INTERNET

INTERNET

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