2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane

C12H25NO8 — CID 159158205

IUPAC2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane
SMILESC.CC(=O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13NO3.C5H8O5.CH4/c8-3-4-1-7-2-5(9)6(4)10;1-2(6)3(7)4(8)5(9)10;/h4-10H,1-3H2;3-4,7-8H,1H3,(H,9,10);1H4/t4-,5-,6-;;/m1../s1
InChIKeyKKDUALGSSQIUDQ-CCXTYWFUSA-N
MW311.33 g/mol
LogP-3.06
Rot. Bonds4

About 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane

2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane (PubChem CID 159158205) has the molecular formula C12H25NO8 and a molecular weight of 311.33 g/mol. Its IUPAC name is 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane.

Molecular Properties

Compound Name2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane
PubChem CID159158205
Molecular FormulaC12H25NO8
Molecular Weight311.33 g/mol
Exact Mass311.16
IUPAC Name2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane
SMILESC.CC(=O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O
InChIInChI=1S/C6H13NO3.C5H8O5.CH4/c8-3-4-1-7-2-5(9)6(4)10;1-2(6)3(7)4(8)5(9)10;/h4-10H,1-3H2;3-4,7-8H,1H3,(H,9,10);1H4/t4-,5-,6-;;/m1../s1
InChIKeyKKDUALGSSQIUDQ-CCXTYWFUSA-N
XLogP-3.06
TPSA167.55 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500311.33
LogP ≤ 5-3.06
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane?
The IUPAC name of 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane (CID 159158205) is 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane.
What is the SMILES notation for 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane?
The canonical SMILES for 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane is C.CC(=O)C(O)C(O)C(=O)O.OC[C@H]1CNC[C@@H](O)[C@@H]1O.
What is the InChIKey of 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane?
The InChIKey is KKDUALGSSQIUDQ-CCXTYWFUSA-N. The full InChI is InChI=1S/C6H13NO3.C5H8O5.CH4/c8-3-4-1-7-2-5(9)6(4)10;1-2(6)3(7)4(8)5(9)10;/h4-10H,1-3H2;3-4,7-8H,1H3,(H,9,10);1H4/t4-,5-,6-;;/m1../s1.
What are the key properties of 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane?
2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane has a molecular weight of 311.33 g/mol, XLogP of -3.06, 4 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxy-4-oxopentanoic acid;(3R,4R,5R)-5-(hydroxymethyl)piperidine-3,4-diol;methane is sourced from PubChem (CID 159158205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).