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527-52-6 molecular structure
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(2R,4S,5S,6R)-6-methyloxane-2,4,5-triol

ChemBase ID: 110171
Molecular Formular: C6H12O4
Molecular Mass: 148.15708
Monoisotopic Mass: 148.07355886
SMILES and InChIs

SMILES:
O[C@@H]1[C@H](O[C@@H](O)C[C@@H]1O)C
Canonical SMILES:
O[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
InChI:
InChI=1S/C6H12O4/c1-3-6(9)4(7)2-5(8)10-3/h3-9H,2H2,1H3/t3-,4+,5-,6-/m1/s1
InChIKey:
FDWRIIDFYSUTDP-JGWLITMVSA-N

Cite this record

CBID:110171 http://www.chembase.cn/molecule-110171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,4S,5S,6R)-6-methyloxane-2,4,5-triol
IUPAC Traditional name
(2R,4S,5S,6R)-6-methyloxane-2,4,5-triol
Synonyms
D-DIGITOXOSE
CAS Number
527-52-6
EC Number
208-416-6
PubChem SID
162089246
PubChem CID
7057908

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
05214002 external link Add to cart Please log in.
Data Source Data ID
PubChem 7057908 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.309899  H Acceptors
H Donor LogD (pH = 5.5) -0.98499125 
LogD (pH = 7.4) -0.9849965  Log P -0.9849912 
Molar Refractivity 32.869 cm3 Polarizability 13.731559 Å3
Polar Surface Area 69.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

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

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 05214002 external link
MP Biomedicals Rare Chemical collection

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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