(2S,3R)-2-benzyl-3-hydroxybutanedial

C11H12O3 — CID 102204150

IUPAC(2S,3R)-2-benzyl-3-hydroxybutanedial
SMILESO=C[C@H](O)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,7-8,10-11,14H,6H2/t10-,11+/m1/s1
InChIKeyCFYJZKQYTQNWIH-MNOVXSKESA-N
MW192.21 g/mol
LogP0.60
Rot. Bonds5

About (2S,3R)-2-benzyl-3-hydroxybutanedial

(2S,3R)-2-benzyl-3-hydroxybutanedial (PubChem CID 102204150) has the molecular formula C11H12O3 and a molecular weight of 192.21 g/mol. Its IUPAC name is (2S,3R)-2-benzyl-3-hydroxybutanedial.

Molecular Properties

Compound Name(2S,3R)-2-benzyl-3-hydroxybutanedial
PubChem CID102204150
Molecular FormulaC11H12O3
Molecular Weight192.21 g/mol
Exact Mass192.08
IUPAC Name(2S,3R)-2-benzyl-3-hydroxybutanedial
SMILESO=C[C@H](O)[C@@H](C=O)Cc1ccccc1
InChIInChI=1S/C11H12O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,7-8,10-11,14H,6H2/t10-,11+/m1/s1
InChIKeyCFYJZKQYTQNWIH-MNOVXSKESA-N
XLogP0.60
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.21
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-benzyl-3-methylbutanal
CID 12021275
(2R,3R)-2-benzyl-3-hydroxy-4,4-dimethoxybutanal
CID 102299118
2-benzyl-3-phenylbutanedial
CID 175505778
(3R)-3-hydroxy-4-phenylbutanal
CID 13425167
(2R)-2-iodo-3-phenylpropanal
CID 53487128
(2S,3S,4R)-2,3,4-tribenzylhex-5-enal
CID 101048116
(3R,4R)-3-hydroxy-2-[(4-methoxyphenyl)methyl]-4-methyl-5-phenylpentanal
CID 87566123
3-(1,3-dihydroxy-1,3-dihydroisoindol-2-yl)-2-hydroxy-4-phenylbutanal
CID 174292568
2-bromo-3-phenylpropanal;ethane
CID 90858202
formic acid;2-methylpropylbenzene
CID 162001374
(2S,3R)-2,3-dihydroxy-4-phenylbutanoic acid
CID 123932531
tert-butyl (2S,3S)-3-benzyl-4-oxo-2-(2-oxoethyl)butanoate
CID 122373667

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-benzyl-3-hydroxybutanedial?
The IUPAC name of (2S,3R)-2-benzyl-3-hydroxybutanedial (CID 102204150) is (2S,3R)-2-benzyl-3-hydroxybutanedial.
What is the SMILES notation for (2S,3R)-2-benzyl-3-hydroxybutanedial?
The canonical SMILES for (2S,3R)-2-benzyl-3-hydroxybutanedial is O=C[C@H](O)[C@@H](C=O)Cc1ccccc1.
What is the InChIKey of (2S,3R)-2-benzyl-3-hydroxybutanedial?
The InChIKey is CFYJZKQYTQNWIH-MNOVXSKESA-N. The full InChI is InChI=1S/C11H12O3/c12-7-10(11(14)8-13)6-9-4-2-1-3-5-9/h1-5,7-8,10-11,14H,6H2/t10-,11+/m1/s1.
What are the key properties of (2S,3R)-2-benzyl-3-hydroxybutanedial?
(2S,3R)-2-benzyl-3-hydroxybutanedial has a molecular weight of 192.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-benzyl-3-hydroxybutanedial is sourced from PubChem (CID 102204150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).