(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial

C7H12O7 — CID 141125604

IUPAC(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
SMILESO=C[C@@](O)(CO)C(O)[C@](O)(C=O)CO
InChIInChI=1S/C7H12O7/c8-1-6(13,2-9)5(12)7(14,3-10)4-11/h1,3,5,9,11-14H,2,4H2/t5?,6-,7+
InChIKeyZJWQYIYJIBYNRC-DGUCWDHESA-N
MW208.17 g/mol
LogP-3.81
Rot. Bonds6

About (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial

(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial (PubChem CID 141125604) has the molecular formula C7H12O7 and a molecular weight of 208.17 g/mol. Its IUPAC name is (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial.

Molecular Properties

Compound Name(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
PubChem CID141125604
Molecular FormulaC7H12O7
Molecular Weight208.17 g/mol
Exact Mass208.06
IUPAC Name(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial
SMILESO=C[C@@](O)(CO)C(O)[C@](O)(C=O)CO
InChIInChI=1S/C7H12O7/c8-1-6(13,2-9)5(12)7(14,3-10)4-11/h1,3,5,9,11-14H,2,4H2/t5?,6-,7+
InChIKeyZJWQYIYJIBYNRC-DGUCWDHESA-N
XLogP-3.81
TPSA135.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.17
LogP ≤ 5-3.81
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,3,4-trihydroxy-2-(hydroxymethyl)pentanal
CID 130036048
2,3-dihydroxy-2-(hydroxymethyl)-4-oxononanal
CID 18920774
2,2-bis(hydroxymethyl)propanedial
CID 22595150
2,2-dimethylpropane-1,1-diol;3-hydroxy-2,2-dimethylpropanal
CID 162717045
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
CID 174939298
(2R)-2,14-dihydroxy-2-[(1S,2R,3R)-1,2,3,4-tetrahydroxybutyl]tetradecanal
CID 91240713
(2R,3S,4S)-2,3,4,5,6-pentahydroxy-5-(hydroxymethyl)hexanal
CID 22868666
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
2-hydroxy-2-(hydroxymethyl)-3-oxobutanal
CID 22244884
3-formyl-3,4-dihydroxy-2-oxobutanoic acid
CID 87300881
2,3,4,5,6-pentahydroxy-2,4-dimethoxyhexanal
CID 174913015

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial?
The IUPAC name of (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial (CID 141125604) is (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial.
What is the SMILES notation for (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial?
The canonical SMILES for (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial is O=C[C@@](O)(CO)C(O)[C@](O)(C=O)CO.
What is the InChIKey of (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial?
The InChIKey is ZJWQYIYJIBYNRC-DGUCWDHESA-N. The full InChI is InChI=1S/C7H12O7/c8-1-6(13,2-9)5(12)7(14,3-10)4-11/h1,3,5,9,11-14H,2,4H2/t5?,6-,7+.
What are the key properties of (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial?
(2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial has a molecular weight of 208.17 g/mol, XLogP of -3.81, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2,3,4-trihydroxy-2,4-bis(hydroxymethyl)pentanedial is sourced from PubChem (CID 141125604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).