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15548-45-5 molecular structure
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(2S,3S,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol

ChemBase ID: 104034
Molecular Formular: C13H18O6
Molecular Mass: 270.27842
Monoisotopic Mass: 270.1103383
SMILES and InChIs

SMILES:
O(Cc1ccccc1)[C@H]1O[C@@H]([C@@H](O)[C@H](O)[C@@H]1O)CO
Canonical SMILES:
OC[C@H]1O[C@H](OCc2ccccc2)[C@H]([C@H]([C@@H]1O)O)O
InChI:
InChI=1S/C13H18O6/c14-6-9-10(15)11(16)12(17)13(19-9)18-7-8-4-2-1-3-5-8/h1-5,9-17H,6-7H2/t9-,10-,11+,12+,13+/m1/s1
InChIKey:
GKHCBYYBLTXYEV-BNDIWNMDSA-N

Cite this record

CBID:104034 http://www.chembase.cn/molecule-104034.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S,3S,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
IUPAC Traditional name
(2S,3S,4S,5S,6R)-2-(benzyloxy)-6-(hydroxymethyl)oxane-3,4,5-triol
Synonyms
BENZYL-α-D-MANNOPYRANOSIDE
Benzyl α-D-mannopyranoside
CAS Number
15548-45-5
MDL Number
MFCD00153924
PubChem SID
24891864
162105839
PubChem CID
10956572

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 10956572 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.210496  H Acceptors
H Donor LogD (pH = 5.5) -0.5649397 
LogD (pH = 7.4) -0.5649463  Log P -0.5649396 
Molar Refractivity 65.2872 cm3 Polarizability 26.444118 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% expand Show data source
≥98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C13H18O6 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154207 external link
Purity: ≥ 98%

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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