4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

C12H20O12S — CID 58899226

IUPAC4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OCC(O)C(O)C1OC1CC(O)CC(COS(=O)(=O)O)O1
InChIInChI=1S/C12H20O12S/c13-5-1-6(3-22-25(18,19)20)23-8(2-5)24-10-9(15)7(14)4-21-11(10)12(16)17/h5-11,13-15H,1-4H2,(H,16,17)(H,18,19,20)
InChIKeyOAUCGOYNAYIKSK-UHFFFAOYSA-N
MW388.35 g/mol
LogP-2.74
Rot. Bonds6

About 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid

4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (PubChem CID 58899226) has the molecular formula C12H20O12S and a molecular weight of 388.35 g/mol. Its IUPAC name is 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID58899226
Molecular FormulaC12H20O12S
Molecular Weight388.35 g/mol
Exact Mass388.07
IUPAC Name4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
SMILESO=C(O)C1OCC(O)C(O)C1OC1CC(O)CC(COS(=O)(=O)O)O1
InChIInChI=1S/C12H20O12S/c13-5-1-6(3-22-25(18,19)20)23-8(2-5)24-10-9(15)7(14)4-21-11(10)12(16)17/h5-11,13-15H,1-4H2,(H,16,17)(H,18,19,20)
InChIKeyOAUCGOYNAYIKSK-UHFFFAOYSA-N
XLogP-2.74
TPSA189.28 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.35
LogP ≤ 5-2.74
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid (CID 58899226) is 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is O=C(O)C1OCC(O)C(O)C1OC1CC(O)CC(COS(=O)(=O)O)O1.
What is the InChIKey of 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
The InChIKey is OAUCGOYNAYIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O12S/c13-5-1-6(3-22-25(18,19)20)23-8(2-5)24-10-9(15)7(14)4-21-11(10)12(16)17/h5-11,13-15H,1-4H2,(H,16,17)(H,18,19,20).
What are the key properties of 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid has a molecular weight of 388.35 g/mol, XLogP of -2.74, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-[4-hydroxy-6-(sulfooxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid is sourced from PubChem (CID 58899226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).