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CID 29977185

PubChem CID
29977185
Structure
CID 29977185_small.png
Molecular Formula
Status
Non-live
Molecular Weight
208.21 g/mol
Dates
  • Create:
    2009-05-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 29977185.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2R,4R,5R,6R)-6-[(1S)-1,2-dihydroxyethyl]-2-methyloxane-2,4,5-triol

2.1.2 InChI

InChI=1S/C8H16O6/c1-8(13)2-4(10)6(12)7(14-8)5(11)3-9/h4-7,9-13H,2-3H2,1H3/t4-,5+,6-,7-,8-/m1/s1

2.1.3 InChIKey

IIJASIDKCOUAQO-OZRXBMAMSA-N

2.1.4 SMILES

C[C@@]1(C[C@H]([C@H]([C@H](O1)[C@H](CO)O)O)O)O

2.2 Molecular Formula

C8H16O6

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
208.21 g/mol
Property Name
XLogP3-AA
Property Value
-2
Property Name
Hydrogen Bond Donor Count
Property Value
5
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Property Name
Rotatable Bond Count
Property Value
2
Property Name
Exact Mass
Property Value
208.09468823 g/mol
Property Name
Monoisotopic Mass
Property Value
208.09468823 g/mol
Property Name
Topological Polar Surface Area
Property Value
110 A^2
Property Name
Heavy Atom Count
Property Value
14
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
198
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
5
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS