(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid

C13H14O6 — CID 132579135

IUPAC(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
SMILESCC(=O)O[C@H](C)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c1-8(18-9(2)14)11(12(15)16)19-13(17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyCGCPIWSFBHDIEC-KCJUWKMLSA-N
MW266.25 g/mol
LogP1.25
Rot. Bonds5

About (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid

(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid (PubChem CID 132579135) has the molecular formula C13H14O6 and a molecular weight of 266.25 g/mol. Its IUPAC name is (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid.

Molecular Properties

Compound Name(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
PubChem CID132579135
Molecular FormulaC13H14O6
Molecular Weight266.25 g/mol
Exact Mass266.08
IUPAC Name(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
SMILESCC(=O)O[C@H](C)[C@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H14O6/c1-8(18-9(2)14)11(12(15)16)19-13(17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,15,16)/t8-,11+/m1/s1
InChIKeyCGCPIWSFBHDIEC-KCJUWKMLSA-N
XLogP1.25
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
1,1-dimethoxypropan-2-yl benzoate
CID 163440467
(3-benzoyloxy-4-methylpentan-2-yl) benzoate
CID 14043639
1-phenylethyl benzoate
CID 174857426

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid?
The IUPAC name of (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid (CID 132579135) is (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid.
What is the SMILES notation for (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid?
The canonical SMILES for (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid is CC(=O)O[C@H](C)[C@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid?
The InChIKey is CGCPIWSFBHDIEC-KCJUWKMLSA-N. The full InChI is InChI=1S/C13H14O6/c1-8(18-9(2)14)11(12(15)16)19-13(17)10-6-4-3-5-7-10/h3-8,11H,1-2H3,(H,15,16)/t8-,11+/m1/s1.
What are the key properties of (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid?
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid has a molecular weight of 266.25 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid is sourced from PubChem (CID 132579135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).