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67381-29-7 molecular structure
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(2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol

ChemBase ID: 173544
Molecular Formular: C21H26O6
Molecular Mass: 374.42754
Monoisotopic Mass: 374.17293855
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@H](O[C@H]1CO)OC)OCc1ccccc1)O)OCc1ccccc1
Canonical SMILES:
OC[C@@H]1O[C@H](OC)[C@H]([C@H]([C@@H]1OCc1ccccc1)O)OCc1ccccc1
InChI:
InChI=1S/C21H26O6/c1-24-21-20(26-14-16-10-6-3-7-11-16)18(23)19(17(12-22)27-21)25-13-15-8-4-2-5-9-15/h2-11,17-23H,12-14H2,1H3/t17-,18+,19-,20+,21+/m1/s1
InChIKey:
TUYNJBPDHIJUNF-TXVWBRJLSA-N

Cite this record

CBID:173544 http://www.chembase.cn/molecule-173544.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol
IUPAC Traditional name
(2R,3S,4S,5S,6S)-3,5-bis(benzyloxy)-2-(hydroxymethyl)-6-methoxyoxan-4-ol
Synonyms
Methyl 2,4-Bis-O-(phenylmethyl)-α-D-mannopyranoside
Methyl 2,4-Di-O-benzyl-α-D-mannopyranoside
CAS Number
67381-29-7
PubChem SID
164229454
PubChem CID
11057838

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M300990 external link Add to cart
PubChem 11057838 external link
Data Source Data ID Price
TRC
M300990 external link Add to cart Please log in.
Data Source Data ID
PubChem 11057838 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.957177  H Acceptors
H Donor LogD (pH = 5.5) 2.4457865 
LogD (pH = 7.4) 2.4457853  Log P 2.4457865 
Molar Refractivity 99.4022 cm3 Polarizability 39.780754 Å3
Polar Surface Area 77.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Apperance
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MSDS Link
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Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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