3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal

C11H20O12 — CID 160852759

IUPAC3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
SMILESO=C(O)C(=O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C6H10O7.C5H10O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-4,7-10H,1H2,(H,12,13);1,3-5,7-10H,2H2
InChIKeySJLYBBHHPGKDLD-UHFFFAOYSA-N
MW344.27 g/mol
LogP-6.02
Rot. Bonds9

About 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal

3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal (PubChem CID 160852759) has the molecular formula C11H20O12 and a molecular weight of 344.27 g/mol. Its IUPAC name is 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal.

Molecular Properties

Compound Name3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
PubChem CID160852759
Molecular FormulaC11H20O12
Molecular Weight344.27 g/mol
Exact Mass344.10
IUPAC Name3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal
SMILESO=C(O)C(=O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO
InChIInChI=1S/C6H10O7.C5H10O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-4,7-10H,1H2,(H,12,13);1,3-5,7-10H,2H2
InChIKeySJLYBBHHPGKDLD-UHFFFAOYSA-N
XLogP-6.02
TPSA233.28 Ų
H-Bond Donors9
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500344.27
LogP ≤ 5-6.02
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;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

3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 50
(3R,4S,5S)-3,4,5,6-tetrahydroxy-2-oxohexanoic acid
CID 10198044
CID 131879322
CID 131879322
(2S,3S,4R)-2,3,4,5-tetrahydroxy(113C)pentanal
CID 131883808
(2R,3R,4R)-2,3,4,5-tetrahydroxy(2,3,4,5-13C4)pentanal
CID 87229143
(2S,3R,4R)-2,3,4,5-tetrahydroxypentanal;(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 87648240
(2R,3S,4R)-2,3,4,5-tetrahydroxypentanal
CID 139557023
(2R,3R,4R)-2,3,4,5-tetrahydroxypentanal
CID 5311110
(2S,3S,4S)-2,3,4,5-tetrahydroxy(1,2,3,4,5-13C5)pentanal
CID 155903800
(2R,3R,4R)-2,3,4,5-tetrahydroxy(1,2-13C2)pentanal
CID 101262553
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
(3S,4S,5R,6R)-3,4,5,6,7,8-hexahydroxy-2-oxooctanoic acid
CID 87774501

Frequently Asked Questions

What is the IUPAC name of 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal?
The IUPAC name of 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal (CID 160852759) is 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal.
What is the SMILES notation for 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal?
The canonical SMILES for 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal is O=C(O)C(=O)C(O)C(O)C(O)CO.O=CC(O)C(O)C(O)CO.
What is the InChIKey of 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal?
The InChIKey is SJLYBBHHPGKDLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O7.C5H10O5/c7-1-2(8)3(9)4(10)5(11)6(12)13;6-1-3(8)5(10)4(9)2-7/h2-4,7-10H,1H2,(H,12,13);1,3-5,7-10H,2H2.
What are the key properties of 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal?
3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal has a molecular weight of 344.27 g/mol, XLogP of -6.02, 9 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5,6-tetrahydroxy-2-oxohexanoic acid;2,3,4,5-tetrahydroxypentanal is sourced from PubChem (CID 160852759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).