2,3,4,5,6-pentahydroxyhexanal;trihydrate

C6H18O9 — CID 174605740

IUPAC2,3,4,5,6-pentahydroxyhexanal;trihydrate
SMILESO.O.O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.3H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;/h1,3-6,8-12H,2H2;3*1H2
InChIKeyRXJCAXMOLAHRDS-UHFFFAOYSA-N
MW234.20 g/mol
LogP-5.85
Rot. Bonds5

About 2,3,4,5,6-pentahydroxyhexanal;trihydrate

2,3,4,5,6-pentahydroxyhexanal;trihydrate (PubChem CID 174605740) has the molecular formula C6H18O9 and a molecular weight of 234.20 g/mol. Its IUPAC name is 2,3,4,5,6-pentahydroxyhexanal;trihydrate.

Molecular Properties

Compound Name2,3,4,5,6-pentahydroxyhexanal;trihydrate
PubChem CID174605740
Molecular FormulaC6H18O9
Molecular Weight234.20 g/mol
Exact Mass234.10
IUPAC Name2,3,4,5,6-pentahydroxyhexanal;trihydrate
SMILESO.O.O.O=CC(O)C(O)C(O)C(O)CO
InChIInChI=1S/C6H12O6.3H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;/h1,3-6,8-12H,2H2;3*1H2
InChIKeyRXJCAXMOLAHRDS-UHFFFAOYSA-N
XLogP-5.85
TPSA212.72 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.20
LogP ≤ 5-5.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87227969
(2S)-2,3,4,5,6-pentahydroxyhexanal
CID 89242343
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2S,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 87772987
(3R,4R)-2,3,4,5,6-pentahydroxyhexanal
CID 130245293
(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 3037556
(2R,3R,4R,5R)-hexane-1,2,3,4,5,6-hexol;(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 86597567
2,3,4,5,6-pentahydroxyhexanal;hydrobromide
CID 174381497
azane;(2S,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal;(2R,3S,4S,5R)-2,3,4,5,6-pentahydroxyhexanal
CID 173336808
methane;(2S,3R,4S,5S)-2,3,4,5,6-pentahydroxyhexanal
CID 175873385
(2R,3S,4S,5R,6R,7R,8R)-2,3,4,5,6,7,8,9-octahydroxynonanal
CID 87088979
2,3,4,5,6-pentahydroxyhexanal;silver
CID 174703669
CID 89396739
CID 89396739

Frequently Asked Questions

What is the IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;trihydrate?
The IUPAC name of 2,3,4,5,6-pentahydroxyhexanal;trihydrate (CID 174605740) is 2,3,4,5,6-pentahydroxyhexanal;trihydrate.
What is the SMILES notation for 2,3,4,5,6-pentahydroxyhexanal;trihydrate?
The canonical SMILES for 2,3,4,5,6-pentahydroxyhexanal;trihydrate is O.O.O.O=CC(O)C(O)C(O)C(O)CO.
What is the InChIKey of 2,3,4,5,6-pentahydroxyhexanal;trihydrate?
The InChIKey is RXJCAXMOLAHRDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O6.3H2O/c7-1-3(9)5(11)6(12)4(10)2-8;;;/h1,3-6,8-12H,2H2;3*1H2.
What are the key properties of 2,3,4,5,6-pentahydroxyhexanal;trihydrate?
2,3,4,5,6-pentahydroxyhexanal;trihydrate has a molecular weight of 234.20 g/mol, XLogP of -5.85, 5 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,5,6-pentahydroxyhexanal;trihydrate is sourced from PubChem (CID 174605740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).