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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Related Compounds

(3R,4R)-3-[(2S,4S)-4-(3-hydroperoxy-3-oxoprop-1-ynyl)-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-4-hydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 90741927
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 58899199
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,6S)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 156618280
(2R,3S,4S,5R,6R)-6-[(2R,3S,4R,6R)-6-[(2R,3S,4S,5R,6R)-2-carboxy-6-[(2R,3S,4R,6S)-4,6-dihydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-4-hydroxy-5-sulfooxyoxan-3-yl]oxy-4-hydroxy-2-(sulfooxymethyl)oxan-3-yl]oxy-3,4-dihydroxy-5-sulfooxyoxane-2-carboxylic acid
CID 156618282
(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
(2R)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 138535006
(3R,4R)-4-hydroxy-3-[(2S,4S,5S)-4-hydroxy-5-methoxy-3-(sulfoamino)-6-(sulfooxymethyl)oxan-2-yl]oxy-5-sulfooxyoxane-2-carboxylic acid
CID 89292352
(5-amino-4,6-dihydroxyoxan-2-yl)methyl hydrogen sulfate
CID 59248842
[(4S)-5-acetamido-4-hydroxyoxan-2-yl]methyl hydrogen sulfate
CID 59011015
4-hydroxy-5-(sulfinoamino)-2-(sulfooxymethyl)oxane
CID 58720535
[(4R)-5-acetamido-4,6-dihydroxyoxan-2-yl]methyl hydrogen sulfate
CID 88533117
[(4S)-4-hydroxy-6-(sulfooxymethyl)oxan-3-yl]sulfamic acid
CID 58596078

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).