(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal

C6H12O5 — CID 10773319

IUPAC(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h3-7,9-11H,1-2H2/t4-,5-,6+/m1/s1
InChIKeyQITFYRWXWLBOON-PBXRRBTRSA-N
MW164.16 g/mol
LogP-2.35
Rot. Bonds5

About (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal

(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal (PubChem CID 10773319) has the molecular formula C6H12O5 and a molecular weight of 164.16 g/mol. Its IUPAC name is (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal.

Molecular Properties

Compound Name(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal
PubChem CID10773319
Molecular FormulaC6H12O5
Molecular Weight164.16 g/mol
Exact Mass164.07
IUPAC Name(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal
SMILESO=C[C@@H](O)[C@@H](O)[C@H](O)CCO
InChIInChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h3-7,9-11H,1-2H2/t4-,5-,6+/m1/s1
InChIKeyQITFYRWXWLBOON-PBXRRBTRSA-N
XLogP-2.35
TPSA97.99 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.16
LogP ≤ 5-2.35
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal?
The IUPAC name of (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal (CID 10773319) is (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal.
What is the SMILES notation for (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal?
The canonical SMILES for (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal is O=C[C@@H](O)[C@@H](O)[C@H](O)CCO.
What is the InChIKey of (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal?
The InChIKey is QITFYRWXWLBOON-PBXRRBTRSA-N. The full InChI is InChI=1S/C6H12O5/c7-2-1-4(9)6(11)5(10)3-8/h3-7,9-11H,1-2H2/t4-,5-,6+/m1/s1.
What are the key properties of (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal?
(2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal has a molecular weight of 164.16 g/mol, XLogP of -2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R)-2,3,4,6-tetrahydroxyhexanal is sourced from PubChem (CID 10773319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).