(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid

C12H18O11 — CID 91192221

IUPAC(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(O)CCC(=O)CC(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O11/c13-4-6(15)9(19)10(20)11(12(21)22)23-8(18)3-5(14)1-2-7(16)17/h6,9-11,13,15,19-20H,1-4H2,(H,16,17)(H,21,22)/t6-,9-,10+,11-/m1/s1
InChIKeyVEYNVVJBWZODAN-ZAVXEINISA-N
MW338.27 g/mol
LogP-3.12
Rot. Bonds11

About (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid

(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid (PubChem CID 91192221) has the molecular formula C12H18O11 and a molecular weight of 338.27 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid
PubChem CID91192221
Molecular FormulaC12H18O11
Molecular Weight338.27 g/mol
Exact Mass338.08
IUPAC Name(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid
SMILESO=C(O)CCC(=O)CC(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C12H18O11/c13-4-6(15)9(19)10(20)11(12(21)22)23-8(18)3-5(14)1-2-7(16)17/h6,9-11,13,15,19-20H,1-4H2,(H,16,17)(H,21,22)/t6-,9-,10+,11-/m1/s1
InChIKeyVEYNVVJBWZODAN-ZAVXEINISA-N
XLogP-3.12
TPSA198.89 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500338.27
LogP ≤ 5-3.12
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid with MolForge

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Related Compounds

(2R,3S,4R,5R)-2-acetyloxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 25051954
(2R,3S,4S,5R)-3,4,5,6-tetrahydroxy-2-(2-oxobutanoyloxy)hexanoic acid
CID 87562113
(2R,3S,4S,5R)-2-(2-aminobutanoyloxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87662117
(2R,3S,4R,5R)-3-(4-carboxy-2-oxobutanoyl)oxy-4,5,6-trihydroxy-2-octadecanoyloxyhexanoic acid
CID 131964036
3,4-dihydroxy-2-(2-hydroxyacetyl)oxybutanoic acid
CID 118556174
(2R,3R,4R)-3,4,5-trihydroxy-2-[(2S,3R)-2,3,4-trihydroxybutanoyl]oxypentanoic acid
CID 90765048
4,5,6,7,8-pentahydroxyoctanoic acid
CID 87558664
4-oxo-4-[(3S,4R,5R)-3,4,5,6-tetrahydroxy-2-oxohexoxy]butanoic acid
CID 54181846
butanoic acid;(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol
CID 122613100
2-(1-aminoethoxy)-3,4,5,6-tetrahydroxyhexanoic acid
CID 87421563
(2R,3S,4R,5R)-2-[(2R)-2,6-diaminohexanoyl]oxy-3,4,5,6-tetrahydroxyhexanoic acid
CID 91005369
tris((2R,3S,4R,5R)-2-(2-aminoacetyl)oxy-3,4,5,6-tetrahydroxyhexanoate);iron(3+)
CID 22813177

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The IUPAC name of (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid (CID 91192221) is (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid.
What is the SMILES notation for (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The canonical SMILES for (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid is O=C(O)CCC(=O)CC(=O)O[C@@H](C(=O)O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid?
The InChIKey is VEYNVVJBWZODAN-ZAVXEINISA-N. The full InChI is InChI=1S/C12H18O11/c13-4-6(15)9(19)10(20)11(12(21)22)23-8(18)3-5(14)1-2-7(16)17/h6,9-11,13,15,19-20H,1-4H2,(H,16,17)(H,21,22)/t6-,9-,10+,11-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid?
(2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid has a molecular weight of 338.27 g/mol, XLogP of -3.12, 11 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-(5-carboxy-3-oxopentanoyl)oxy-3,4,5,6-tetrahydroxyhexanoic acid is sourced from PubChem (CID 91192221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).