(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal

C6H10O6 — CID 10921067

IUPAC(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal
SMILESO=CC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1
InChIKeyDCNMIDLYWOTSGK-KVQBGUIXSA-N
MW178.14 g/mol
LogP-3.17
Rot. Bonds5

About (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal

(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal (PubChem CID 10921067) has the molecular formula C6H10O6 and a molecular weight of 178.14 g/mol. Its IUPAC name is (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal.

Molecular Properties

Compound Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal
PubChem CID10921067
Molecular FormulaC6H10O6
Molecular Weight178.14 g/mol
Exact Mass178.05
IUPAC Name(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal
SMILESO=CC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO
InChIInChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1
InChIKeyDCNMIDLYWOTSGK-KVQBGUIXSA-N
XLogP-3.17
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.14
LogP ≤ 5-3.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-Deoxyglucose
CID 108223
Invert Sugar
CID 21924868
Fludeoxyglucose F-18
CID 68614
(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 107526
D-(-)-Fructose
CID 5984
Galacturonic Acid
CID 84740
aldehydo-D-Xylose
CID 644160
Aldehydo-D-ribose
CID 5311110
Demannose
CID 161658
D-Arabinose
CID 66308
DL-Arabinose
CID 854
L-(-)-Sorbose
CID 6904

Frequently Asked Questions

What is the IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal?
The IUPAC name of (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal (CID 10921067) is (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal.
What is the SMILES notation for (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal?
The canonical SMILES for (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal is O=CC(=O)[C@@H](O)[C@H](O)[C@@H](O)CO.
What is the InChIKey of (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal?
The InChIKey is DCNMIDLYWOTSGK-KVQBGUIXSA-N. The full InChI is InChI=1S/C6H10O6/c7-1-3(9)5(11)6(12)4(10)2-8/h1,4-6,8,10-12H,2H2/t4-,5+,6+/m0/s1.
What are the key properties of (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal?
(3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal has a molecular weight of 178.14 g/mol, XLogP of -3.17, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,5S)-3,4,5,6-tetrahydroxy-2-oxohexanal is sourced from PubChem (CID 10921067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).