Compound Summary for: CID 5785

Molecular Formula: C6H8O6   Molecular Weight: 176.12412   InChIKey: TYQCGQRIZGCHNB-JLAZNSOCSA-N
Compound Information
CID 5785
Create Date: 2004-09-16
Suppressed Compound
Properties and Descriptors
Properties
Molecular Weight 176.12412 [g/mol]
Molecular FormulaC6H8O6
XLogP3-1.8
H-Bond Donor4
H-Bond Acceptor6
Rotatable Bond Count2
Exact Mass176.032088
MonoIsotopic Mass176.032088
Topological Polar Surface Area107
Heavy Atom Count12
Formal Charge0
Complexity232
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Feature 3D Acceptor Count4
Feature 3D Donor Count4
Feature 3D Ring Count1
Effective Rotor Count2.4
Conformer Sampling RMSD0.6
CID Conformer Count3
Descriptors
IUPAC Name(2R)-2-[(1S)-1,2-dihydroxyethyl]-4,5-dihydroxyfuran-3-one
InChIInChI=1S/C6H8O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10-11H,1H2/t2-,5+/m0/s1
InChIKeyTYQCGQRIZGCHNB-JLAZNSOCSA-N
Canonical SMILESC(C(C1C(=O)C(=C(O1)O)O)O)O
Isomeric SMILESC([C@@H]([C@@H]1C(=O)C(=C(O1)O)O)O)O
Old Version Substance Information