4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

C7H12O6 — CID 58899199

IUPAC4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OCC(O)C1O
InChIInChI=1S/C7H12O6/c1-12-5-4(9)3(8)2-13-6(5)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)
InChIKeyXFTDTGKZKKJONQ-UHFFFAOYSA-N
MW192.17 g/mol
LogP-1.79
Rot. Bonds2

About 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid

4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (PubChem CID 58899199) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.

Molecular Properties

Compound Name4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
PubChem CID58899199
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
SMILESCOC1C(C(=O)O)OCC(O)C1O
InChIInChI=1S/C7H12O6/c1-12-5-4(9)3(8)2-13-6(5)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11)
InChIKeyXFTDTGKZKKJONQ-UHFFFAOYSA-N
XLogP-1.79
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-1.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100924413
(2R)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 138535006
(2S,3S,4S,5S)-4,5-dihydroxy-3-methyloxane-2-carboxylic acid
CID 89099181
formic acid;3,4,5-trihydroxyoxane-2-carboxylic acid
CID 175998267
methyl (2R,3S,4S,5R)-3,4,5-trihydroxyoxane-2-carboxylate
CID 100924414
(2S,3S,4S,5R,6S)-5-[(2S,3R,4R,5R)-3,4-dihydroxy-5-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,6-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 101384388
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-4,6-dihydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91856543
(4,5-dihydroxy-3-methoxyoxan-2-yl) acetate
CID 146954175
(2S,3S,4R,5R,6S)-6-[(2S,3R,4S,5R)-2-[(3R,4S,5R,6S)-5-[(2S,3R,4R,5S,6S)-6-carboxy-3,4-dihydroxy-5-methoxyoxan-2-yl]oxy-6-[(3R,4R,5R,6S)-4,5-dihydroxy-6-[(3R,4R,5R)-4,5,6-trihydroxyoxan-3-yl]oxyoxan-3-yl]oxy-4-hydroxyoxan-3-yl]oxy-4,5-dihydroxyoxan-3-yl]oxy-4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid
CID 91849562
(3R)-4,5-dihydroxy-3-methoxy-6-methyloxane-2-carboxylic acid
CID 154471183
[(2R,3R,4S,5S)-4,5-dihydroxy-2-methoxyoxan-3-yl] acetate
CID 14412088
(2R,3R,4S)-2-methoxyoxolane-3,4-diol
CID 14443636

Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The IUPAC name of 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid (CID 58899199) is 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid.
What is the SMILES notation for 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The canonical SMILES for 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is COC1C(C(=O)O)OCC(O)C1O.
What is the InChIKey of 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
The InChIKey is XFTDTGKZKKJONQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O6/c1-12-5-4(9)3(8)2-13-6(5)7(10)11/h3-6,8-9H,2H2,1H3,(H,10,11).
What are the key properties of 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid?
4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid has a molecular weight of 192.17 g/mol, XLogP of -1.79, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-3-methoxyoxane-2-carboxylic acid is sourced from PubChem (CID 58899199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).