(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate

C6H14O6 — CID 20849066

IUPAC(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O
InChIInChI=1S/C6H12O5.H2O/c1-3(8)5(10)6(11)4(9)2-7;/h2-6,8-11H,1H3;1H2/t3-,4-,5-,6-;/m0./s1
InChIKeyCBDCDOTZPYZPRO-DEZHIRTDSA-N
MW182.17 g/mol
LogP-3.18
Rot. Bonds4

About (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate

(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate (PubChem CID 20849066) has the molecular formula C6H14O6 and a molecular weight of 182.17 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate
PubChem CID20849066
Molecular FormulaC6H14O6
Molecular Weight182.17 g/mol
Exact Mass182.08
IUPAC Name(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate
SMILESC[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O
InChIInChI=1S/C6H12O5.H2O/c1-3(8)5(10)6(11)4(9)2-7;/h2-6,8-11H,1H3;1H2/t3-,4-,5-,6-;/m0./s1
InChIKeyCBDCDOTZPYZPRO-DEZHIRTDSA-N
XLogP-3.18
TPSA129.49 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.17
LogP ≤ 5-3.18
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 (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate?
The IUPAC name of (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate (CID 20849066) is (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate.
What is the SMILES notation for (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate?
The canonical SMILES for (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate is C[C@H](O)[C@H](O)[C@@H](O)[C@@H](O)C=O.O.
What is the InChIKey of (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate?
The InChIKey is CBDCDOTZPYZPRO-DEZHIRTDSA-N. The full InChI is InChI=1S/C6H12O5.H2O/c1-3(8)5(10)6(11)4(9)2-7;/h2-6,8-11H,1H3;1H2/t3-,4-,5-,6-;/m0./s1.
What are the key properties of (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate?
(2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate has a molecular weight of 182.17 g/mol, XLogP of -3.18, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2,3,4,5-tetrahydroxyhexanal;hydrate is sourced from PubChem (CID 20849066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).