Semidehydroascorbic acid

C6H7O6 — CID 5476732

IUPAC—
SMILES[O]C1=C(O)C(=O)C(C(O)CO)O1
InChIInChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2
InChIKeyLHFJOBMTAJJOTB-UHFFFAOYSA-N
MW175.12 g/mol
LogP-1.53
Rot. Bonds2

About Semidehydroascorbic acid

Semidehydroascorbic acid (PubChem CID 5476732) has the molecular formula C6H7O6 and a molecular weight of 175.12 g/mol.

Molecular Properties

Compound NameSemidehydroascorbic acid
PubChem CID5476732
Molecular FormulaC6H7O6
Molecular Weight175.12 g/mol
Exact Mass175.02
IUPAC Name—
SMILES[O]C1=C(O)C(=O)C(C(O)CO)O1
InChIInChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2
InChIKeyLHFJOBMTAJJOTB-UHFFFAOYSA-N
XLogP-1.53
TPSA106.89 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.12
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

Monodehydroascorbate radical
CID 5483640
(2R,3R)-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
CID 11789499
3,5-Dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
CID 22593255
(3R)-3,5-dihydroxy-2-(hydroxymethyl)-2,3-dihydropyran-4-one
CID 69733508
(5S)-4,5,6-trihydroxy-2-methylideneoxan-3-one
CID 90396936
4,5,6-Trihydroxy-2-methylideneoxan-3-one
CID 90396939
(4S,5R)-4,5,6-trihydroxy-2-(hydroxymethylidene)oxan-3-one
CID 173346347
CID 5461141
CID 5461141
CID 6330659
CID 6330659
Sodium 5-(1,2-dihydroxyethyl)-3-hydroxy-4-oxofuran-2-olate
CID 23675925
sodium (5R)-5-[(1R)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate
CID 23677344
potassium (5R)-5-[(1S)-1,2-dihydroxyethyl]-3-hydroxy-4-oxofuran-2-olate
CID 23678409

Frequently Asked Questions

What is the IUPAC name of Semidehydroascorbic acid?
The IUPAC name of Semidehydroascorbic acid (CID 5476732) is not available.
What is the SMILES notation for Semidehydroascorbic acid?
The canonical SMILES for Semidehydroascorbic acid is [O]C1=C(O)C(=O)C(C(O)CO)O1.
What is the InChIKey of Semidehydroascorbic acid?
The InChIKey is LHFJOBMTAJJOTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7O6/c7-1-2(8)5-3(9)4(10)6(11)12-5/h2,5,7-8,10H,1H2.
What are the key properties of Semidehydroascorbic acid?
Semidehydroascorbic acid has a molecular weight of 175.12 g/mol, XLogP of -1.53, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Semidehydroascorbic acid is sourced from PubChem (CID 5476732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).