2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

C12H22O11 — CID 158552772

IUPAC2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)C(=O)OCC(O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C6H10O5/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(8)6(10)11-3-5(9)2-7/h1,3-6,8-12H,2H2;5,7,9H,2-3H2,1H3/t3-,4+,5+,6+;/m0./s1
InChIKeyHPXSNQDAJWULDR-BTVCFUMJSA-N
MW342.30 g/mol
LogP-4.91
Rot. Bonds9

About 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal

2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (PubChem CID 158552772) has the molecular formula C12H22O11 and a molecular weight of 342.30 g/mol. Its IUPAC name is 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.

Molecular Properties

Compound Name2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
PubChem CID158552772
Molecular FormulaC12H22O11
Molecular Weight342.30 g/mol
Exact Mass342.12
IUPAC Name2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
SMILESCC(=O)C(=O)OCC(O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C6H12O6.C6H10O5/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(8)6(10)11-3-5(9)2-7/h1,3-6,8-12H,2H2;5,7,9H,2-3H2,1H3/t3-,4+,5+,6+;/m0./s1
InChIKeyHPXSNQDAJWULDR-BTVCFUMJSA-N
XLogP-4.91
TPSA202.05 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500342.30
LogP ≤ 5-4.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal with MolForge

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Launch Full Analysis

Related Compounds

[(2R,3R,4S,5R)-2,3,4,5-tetrahydroxy-6-oxohexyl] 2-oxopropanoate
CID 22871600
acetic acid;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 173049059
acetic acid;azane;2,3,4,5,6-pentahydroxyhexanal
CID 174736438
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;propane-1,2,3-triol
CID 87178496
azanium;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;acetate
CID 87881903
ethanol;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;bis(propane-1,2,3-triol)
CID 173331965
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556

Frequently Asked Questions

What is the IUPAC name of 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The IUPAC name of 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal (CID 158552772) is 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal.
What is the SMILES notation for 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The canonical SMILES for 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is CC(=O)C(=O)OCC(O)CO.O=C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO.
What is the InChIKey of 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
The InChIKey is HPXSNQDAJWULDR-BTVCFUMJSA-N. The full InChI is InChI=1S/C6H12O6.C6H10O5/c7-1-3(9)5(11)6(12)4(10)2-8;1-4(8)6(10)11-3-5(9)2-7/h1,3-6,8-12H,2H2;5,7,9H,2-3H2,1H3/t3-,4+,5+,6+;/m0./s1.
What are the key properties of 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal?
2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal has a molecular weight of 342.30 g/mol, XLogP of -4.91, 9 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dihydroxypropyl 2-oxopropanoate;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal is sourced from PubChem (CID 158552772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).