Home > Compound List > Compound details
97-30-3 molecular structure
click picture or here to close

(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

ChemBase ID: 91853
Molecular Formular: C7H14O6
Molecular Mass: 194.18246
Monoisotopic Mass: 194.07903817
SMILES and InChIs

SMILES:
O1[C@@H]([C@H](O)[C@@H](O)[C@H]([C@@H]1OC)O)CO
Canonical SMILES:
CO[C@@H]1O[C@H](CO)[C@@H]([C@H]([C@H]1O)O)O
InChI:
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3/t3-,4+,5-,6-,7-/m1/s1
InChIKey:
HOVAGTYPODGVJG-IECVIRLLSA-N

Cite this record

CBID:91853 http://www.chembase.cn/molecule-91853.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
IUPAC Traditional name
(2R,3R,4R,5R,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
Synonyms
alpha-Methyl-D-mannopyranoside
Methyl-alpha-D-glucopyranoside
CAS Number
97-30-3
617-04-9
MDL Number
MFCD00063262
MFCD00064086
PubChem SID
162078551
PubChem CID
7568545

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 7568545 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.211393  H Acceptors
H Donor LogD (pH = 5.5) -2.2894127 
LogD (pH = 7.4) -2.2894194  Log P -2.2894127 
Molar Refractivity 40.6746 cm3 Polarizability 17.016506 Å3
Polar Surface Area 99.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
186-194°C expand Show data source
Storage Warning
Irritant expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle