2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid

C9H12O10 — CID 131833834

IUPAC2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid
SMILESO=C(O)C1OC(C(C(=O)O)C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H12O10/c10-2-3(11)5(1(7(13)14)8(15)16)19-6(4(2)12)9(17)18/h1-6,10-12H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXLTABVBFTXNXGH-UHFFFAOYSA-N
MW280.19 g/mol
LogP-3.29
Rot. Bonds4

About 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid

2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid (PubChem CID 131833834) has the molecular formula C9H12O10 and a molecular weight of 280.19 g/mol. Its IUPAC name is 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid.

Molecular Properties

Compound Name2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid
PubChem CID131833834
Molecular FormulaC9H12O10
Molecular Weight280.19 g/mol
Exact Mass280.04
IUPAC Name2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid
SMILESO=C(O)C1OC(C(C(=O)O)C(=O)O)C(O)C(O)C1O
InChIInChI=1S/C9H12O10/c10-2-3(11)5(1(7(13)14)8(15)16)19-6(4(2)12)9(17)18/h1-6,10-12H,(H,13,14)(H,15,16)(H,17,18)
InChIKeyXLTABVBFTXNXGH-UHFFFAOYSA-N
XLogP-3.29
TPSA181.82 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500280.19
LogP ≤ 5-3.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3,4-dihydroxyoxolane-2,5-dicarboxylic acid
CID 24781906
(3R,4S,5S)-3,4-dihydroxy-5-[hydroxy(phosphono)methyl]oxolane-2-carboxylic acid
CID 68668798
(3S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 89252286
(4S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 122632722
(2R,3R,4S,5S,6R)-3,4,5,6-tetrahydroxyoxane-2-carboxylic acid
CID 90062883
(2S,3S,4R,5R,6S)-6-[(1S)-1-amino-3-methylbutyl]-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 102381243
(3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxane-2-carboxylic acid
CID 175420353
(2S,3S,4S,5R,6S)-6-bromo-3,4,5-trihydroxyoxane-2-carboxylic acid
CID 100973865
(3R,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 91138099
(3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxane-2-carboxylic acid
CID 54302978
(2R,3S,4S)-5-(aminomethyl)-3,4-dihydroxyoxolane-2-carboxylic acid
CID 129100417
(3S,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxane-2-carboxylic acid
CID 16744772

Frequently Asked Questions

What is the IUPAC name of 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid?
The IUPAC name of 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid (CID 131833834) is 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid.
What is the SMILES notation for 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid?
The canonical SMILES for 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid is O=C(O)C1OC(C(C(=O)O)C(=O)O)C(O)C(O)C1O.
What is the InChIKey of 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid?
The InChIKey is XLTABVBFTXNXGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O10/c10-2-3(11)5(1(7(13)14)8(15)16)19-6(4(2)12)9(17)18/h1-6,10-12H,(H,13,14)(H,15,16)(H,17,18).
What are the key properties of 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid?
2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid has a molecular weight of 280.19 g/mol, XLogP of -3.29, 4 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-carboxy-3,4,5-trihydroxyoxan-2-yl)propanedioic acid is sourced from PubChem (CID 131833834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).