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617-04-9 molecular structure
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2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol

ChemBase ID: 191607
Molecular Formular: C7H14O6
Molecular Mass: 194.18246
Monoisotopic Mass: 194.07903817
SMILES and InChIs

SMILES:
C1(C(C(C(OC1OC)CO)O)O)O
Canonical SMILES:
COC1OC(CO)C(C(C1O)O)O
InChI:
InChI=1S/C7H14O6/c1-12-7-6(11)5(10)4(9)3(2-8)13-7/h3-11H,2H2,1H3
InChIKey:
HOVAGTYPODGVJG-UHFFFAOYSA-N

Cite this record

CBID:191607 http://www.chembase.cn/molecule-191607.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol
IUPAC Traditional name
methyl-α-D-mannoside
Synonyms
Methyl-alpha-D-mannopyranoside
甲基α-D-甘露糖苷
CAS Number
617-04-9
EC Number
210-502-3
MDL Number
MFCD00063262
Beilstein Number
81566
PubChem SID
164247517
PubChem CID
2108

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2108 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
193-196°C expand Show data source
Optical Rotation
+79 (c=4 in water) expand Show data source
TSCA Listed
expand Show data source
Purity
99% expand Show data source
Classification
Rare Genuine Natural Compounds expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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