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911673-07-9 molecular structure
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(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol

ChemBase ID: 173879
Molecular Formular: C10H22O7
Molecular Mass: 254.27748
Monoisotopic Mass: 254.13655304
SMILES and InChIs

SMILES:
[C@@H]1([C@@H]([C@@H]([C@@H](O[C@H]1CO)OC)O)O)O.CC(C)O
Canonical SMILES:
CC(O)C.CO[C@@H]1O[C@@H](CO)[C@H]([C@@H]([C@@H]1O)O)O
InChI:
InChI=1S/C7H14O6.C3H8O/c1-12-7-6(11)5(10)4(9)3(2-8)13-7;1-3(2)4/h3-11H,2H2,1H3;3-4H,1-2H3/t3-,4-,5+,6+,7-;/m1./s1
InChIKey:
WVMPTGPZDFFKLG-FENPOVTBSA-N

Cite this record

CBID:173879 http://www.chembase.cn/molecule-173879.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,3S,4S,5S,6R)-2-(hydroxymethyl)-6-methoxyoxane-3,4,5-triol; propan-2-ol
IUPAC Traditional name
isopropyl alcohol; methyl β-D-mannoside
Synonyms
Methyl β-D-Mannopyranoside 2-Propanol
Methyl β-D-Mannopyranoside Isopropylate
CAS Number
911673-07-9
PubChem SID
164229789
PubChem CID
71750417

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC M318500 external link Add to cart
PubChem 71750417 external link
Data Source Data ID Price
TRC
M318500 external link Add to cart Please log in.
Data Source Data ID
PubChem 71750417 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)
Apperance
Low-MeltingSolid expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Storage Warning
Hygroscopic expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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