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627466-84-6 molecular structure
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[(3S,4S)-3,4,5-tris(benzoyloxy)-6-hydroxyoxan-2-yl]methyl benzoate

ChemBase ID: 178240
Molecular Formular: C34H28O10
Molecular Mass: 596.58012
Monoisotopic Mass: 596.1682471
SMILES and InChIs

SMILES:
[C@H]1([C@@H](C(C(OC1COC(=O)c1ccccc1)O)OC(=O)c1ccccc1)OC(=O)c1ccccc1)OC(=O)c1ccccc1
Canonical SMILES:
OC1OC(COC(=O)c2ccccc2)[C@@H]([C@@H](C1OC(=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?/m0/s1
InChIKey:
FCDYAJBVISGNLC-XFSQVLNKSA-N

Cite this record

CBID:178240 http://www.chembase.cn/molecule-178240.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[(3S,4S)-3,4,5-tris(benzoyloxy)-6-hydroxyoxan-2-yl]methyl benzoate
IUPAC Traditional name
[(3S,4S)-3,4,5-tris(benzoyloxy)-6-hydroxyoxan-2-yl]methyl benzoate
Synonyms
D-Galactose Tetrabenzoate
2,3,4,6-Tetra-O-benzoyl-D-galactopyranoside
CAS Number
627466-84-6
PubChem SID
164234150
PubChem CID
71752403

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC T284150 external link Add to cart
PubChem 71752403 external link
Data Source Data ID Price
TRC
T284150 external link Add to cart Please log in.
Data Source Data ID
PubChem 71752403 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
Chloroform expand Show data source
Dichloromethane expand Show data source
DMF expand Show data source
Apperance
Pale Yellow Foam 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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INTERNET

INTERNET

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