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

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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).