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76548-27-1 molecular structure
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(3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-2-one

ChemBase ID: 163670
Molecular Formular: C7H10O7
Molecular Mass: 206.1501
Monoisotopic Mass: 206.04265266
SMILES and InChIs

SMILES:
O1[C@H](O)[C@H]2C([C@@H](C1CO)O)OC(=O)O2
Canonical SMILES:
OCC1O[C@H](O)[C@H]2C([C@@H]1O)OC(=O)O2
InChI:
InChI=1S/C7H10O7/c8-1-2-3(9)4-5(6(10)12-2)14-7(11)13-4/h2-6,8-10H,1H2/t2?,3-,4?,5-,6+/m1/s1
InChIKey:
DUPSKQDMZPNHOX-ZUEQSLHLSA-N

Cite this record

CBID:163670 http://www.chembase.cn/molecule-163670.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-hexahydro-[1,3]dioxolo[4,5-c]pyran-2-one
IUPAC Traditional name
(3aR,4S,7R)-4,7-dihydroxy-6-(hydroxymethyl)-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-2-one
Synonyms
Cyclic 2,3-Carbonate α-D-Mannofuranose
2,3-O-Carbonyl-α-D-mannopyranose
CAS Number
76548-27-1
PubChem SID
162257805
PubChem CID
45038554

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C177220 external link Add to cart
PubChem 45038554 external link
Data Source Data ID Price
TRC
C177220 external link Add to cart Please log in.
Data Source Data ID
PubChem 45038554 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.30521  H Acceptors
H Donor LogD (pH = 5.5) -1.3535463 
LogD (pH = 7.4) -1.3535995  Log P -1.3535455 
Molar Refractivity 38.4372 cm3 Polarizability 16.595713 Å3
Polar Surface Area 105.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Methanol expand Show data source
Apperance
White Crystalline Solid expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C177220 external link
Used for the synthesis of α-mannosides.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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