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627466-98-2 molecular structure
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(3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate

ChemBase ID: 178244
Molecular Formular: C34H28O10
Molecular Mass: 596.58012
Monoisotopic Mass: 596.1682471
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H](C(O[C@H]1COC(=O)c1ccccc1)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES:
OC1O[C@@H](COC(=O)c2ccccc2)[C@H]([C@@H]([C@@H]1OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
InChI:
InChI=1S/C34H28O10/c35-30(22-13-5-1-6-14-22)40-21-26-27(42-31(36)23-15-7-2-8-16-23)28(43-32(37)24-17-9-3-10-18-24)29(34(39)41-26)44-33(38)25-19-11-4-12-20-25/h1-20,26-29,34,39H,21H2/t26-,27-,28+,29+,34?/m1/s1
InChIKey:
FCDYAJBVISGNLC-FUDYUEBSSA-N

Cite this record

CBID:178244 http://www.chembase.cn/molecule-178244.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate
IUPAC Traditional name
(3S,4S,5R,6R)-4,5-bis(benzoyloxy)-6-[(benzoyloxy)methyl]-2-hydroxyoxan-3-yl benzoate
Synonyms
D-Mannopyranose, 2,3,4,6-Tetrabenzoate
2,3,4,6-Tetra-O-benzoyl-D-mannopyranose
CAS Number
627466-98-2
PubChem SID
164234154
PubChem CID
11146396

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T284200 external link Add to cart
PubChem 11146396 external link
Data Source Data ID Price
TRC
T284200 external link Add to cart Please log in.
Data Source Data ID
PubChem 11146396 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.317821  H Acceptors
H Donor LogD (pH = 5.5) 7.0486593 
LogD (pH = 7.4) 7.048608  Log P 7.0486603 
Molar Refractivity 155.2114 cm3 Polarizability 61.102665 Å3
Polar Surface Area 134.66 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
Ethanol expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
182-184°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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