(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal

C7H12O6 — CID 20638965

IUPAC(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
SMILESCC(=O)[C@@](O)(C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O6/c1-4(10)7(13,3-9)6(12)5(11)2-8/h3,5-6,8,11-13H,2H2,1H3/t5-,6-,7+/m1/s1
InChIKeyQCIWCJSJDOBRHF-QYNIQEEDSA-N
MW192.17 g/mol
LogP-2.78
Rot. Bonds5

About (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal

(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal (PubChem CID 20638965) has the molecular formula C7H12O6 and a molecular weight of 192.17 g/mol. Its IUPAC name is (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
PubChem CID20638965
Molecular FormulaC7H12O6
Molecular Weight192.17 g/mol
Exact Mass192.06
IUPAC Name(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
SMILESCC(=O)[C@@](O)(C=O)[C@H](O)[C@H](O)CO
InChIInChI=1S/C7H12O6/c1-4(10)7(13,3-9)6(12)5(11)2-8/h3,5-6,8,11-13H,2H2,1H3/t5-,6-,7+/m1/s1
InChIKeyQCIWCJSJDOBRHF-QYNIQEEDSA-N
XLogP-2.78
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.17
LogP ≤ 5-2.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
CID 175317936
(2R,3S,4R,5R)-2-acetyl-2,3,5-trihydroxy-4-methoxyhexanal
CID 123227278
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
4,5,6,7-tetrahydroxy-3-methoxy-3,4-dimethylheptan-2-one
CID 22600717
4-methyl-4-(1,2,3-trihydroxypropyl)hexane-2,3,5-trione
CID 141176566
3,4,5,6-tetrahydroxy-3-(4-methoxyphenyl)hexan-2-one
CID 174661135
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
(3,4-dihydroxy-1-oxobutan-2-yl) acetate
CID 141209560

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal?
The IUPAC name of (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal (CID 20638965) is (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal is CC(=O)[C@@](O)(C=O)[C@H](O)[C@H](O)CO.
What is the InChIKey of (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal?
The InChIKey is QCIWCJSJDOBRHF-QYNIQEEDSA-N. The full InChI is InChI=1S/C7H12O6/c1-4(10)7(13,3-9)6(12)5(11)2-8/h3,5-6,8,11-13H,2H2,1H3/t5-,6-,7+/m1/s1.
What are the key properties of (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal?
(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal has a molecular weight of 192.17 g/mol, XLogP of -2.78, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 20638965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).