3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid

C7H12O7S — CID 123435417

IUPAC3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
SMILESCSOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C7H12O7S/c1-15-14-7-4(10)2(8)3(9)5(13-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)
InChIKeySPMHWCCLBFXURX-UHFFFAOYSA-N
MW240.23 g/mol
LogP-1.83
Rot. Bonds3

About 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid

3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid (PubChem CID 123435417) has the molecular formula C7H12O7S and a molecular weight of 240.23 g/mol. Its IUPAC name is 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
PubChem CID123435417
Molecular FormulaC7H12O7S
Molecular Weight240.23 g/mol
Exact Mass240.03
IUPAC Name3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid
SMILESCSOC1OC(C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C7H12O7S/c1-15-14-7-4(10)2(8)3(9)5(13-7)6(11)12/h2-5,7-10H,1H3,(H,11,12)
InChIKeySPMHWCCLBFXURX-UHFFFAOYSA-N
XLogP-1.83
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.23
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772
CID 131878561
CID 131878561
(2S,3S,4R,5R)-3,4-dihydroxy-5-methoxyoxolane-2-carboxylic acid
CID 130754854
(3S,4S,6S)-6-acetyloxy-3,4,5-trihydroxyoxane-2-carboxylic acid;methane
CID 159269076
(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-[(2-methylpropan-2-yl)oxy]oxane-2-carboxylic acid
CID 170193268
(3S,5S,6S)-6-ethoxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163770117
6-(2,4-dimethylpentan-3-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 162993704
(2S,3S,4S,5R,6S)-3,4,5-trihydroxy-6-propanoyloxyoxane-2-carboxylic acid
CID 163847394
(3S,4S,6S)-6-(1-carboxypropan-2-yloxy)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163580431
(2R,3R,4R,5S,6S)-3,4,5-trihydroxy-6-pentan-3-yloxyoxane-2-carboxylic acid
CID 170209447
3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(3R,4S,6R)-6-butan-2-yloxy-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 163904294

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The IUPAC name of 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid (CID 123435417) is 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid.
What is the SMILES notation for 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The canonical SMILES for 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid is CSOC1OC(C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
The InChIKey is SPMHWCCLBFXURX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O7S/c1-15-14-7-4(10)2(8)3(9)5(13-7)6(11)12/h2-5,7-10H,1H3,(H,11,12).
What are the key properties of 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid?
3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid has a molecular weight of 240.23 g/mol, XLogP of -1.83, 3 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trihydroxy-6-methylsulfanyloxyoxane-2-carboxylic acid is sourced from PubChem (CID 123435417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).