2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial

C7H10O7 — CID 174939298

IUPAC2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
SMILESO=CC(=O)C(O)(C=O)C(O)C(O)CO
InChIInChI=1S/C7H10O7/c8-1-4(11)6(13)7(14,3-10)5(12)2-9/h2-4,6,8,11,13-14H,1H2
InChIKeyAQQLDNBWLRRCLO-UHFFFAOYSA-N
MW206.15 g/mol
LogP-3.60
Rot. Bonds6

About 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial

2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial (PubChem CID 174939298) has the molecular formula C7H10O7 and a molecular weight of 206.15 g/mol. Its IUPAC name is 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial.

Molecular Properties

Compound Name2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
PubChem CID174939298
Molecular FormulaC7H10O7
Molecular Weight206.15 g/mol
Exact Mass206.04
IUPAC Name2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial
SMILESO=CC(=O)C(O)(C=O)C(O)C(O)CO
InChIInChI=1S/C7H10O7/c8-1-4(11)6(13)7(14,3-10)5(12)2-9/h2-4,6,8,11,13-14H,1H2
InChIKeyAQQLDNBWLRRCLO-UHFFFAOYSA-N
XLogP-3.60
TPSA132.13 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.15
LogP ≤ 5-3.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R)-2-acetyl-2,3,4,5-tetrahydroxypentanal
CID 20638965
(2R,3R,4R)-2,3,4,5-tetrahydroxy-2-methylpentanal
CID 18341048
2,3,4,5,6-pentahydroxy-3-methylhexanoic acid
CID 18957545
(2S)-2-amino-2,3,4,5,6-pentahydroxyhexanal
CID 135374199
2-acetyl-4-azido-2,3,5,6-tetrahydroxyhexanal
CID 175317936
(3R,4S,5R,6R)-3-formyl-3,4,5,6,7-pentahydroxyheptanoic acid
CID 172715343
(2S,3R,4S,5R)-2-acetyl-2-amino-3,4,5,6-tetrahydroxyhexanal
CID 174573561
(3R,4S,5R,6R)-2-amino-2,3,4,5,6,7-hexahydroxyheptanal
CID 150619072
N-acetyl-N-[(2R,3S,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-2-yl]acetamide
CID 141249710
(2R,3R,4R,5R)-3-methylhexane-1,2,3,4,5,6-hexol
CID 54330413
[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxy-1-oxohexan-3-yl]phosphonic acid
CID 174492611
hexane-1,2,3,3,4,5,6-heptol
CID 59979821

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial?
The IUPAC name of 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial (CID 174939298) is 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial.
What is the SMILES notation for 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial?
The canonical SMILES for 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial is O=CC(=O)C(O)(C=O)C(O)C(O)CO.
What is the InChIKey of 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial?
The InChIKey is AQQLDNBWLRRCLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O7/c8-1-4(11)6(13)7(14,3-10)5(12)2-9/h2-4,6,8,11,13-14H,1H2.
What are the key properties of 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial?
2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial has a molecular weight of 206.15 g/mol, XLogP of -3.60, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-3-oxo-2-(1,2,3-trihydroxypropyl)butanedial is sourced from PubChem (CID 174939298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).