(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid

C13H12O8 — CID 159363648

IUPAC(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H12O8/c1-7(14)20-9(11(15)16)10(12(17)18)21-13(19)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyJQTOSZUSAJVCNU-NXEZZACHSA-N
MW296.23 g/mol
LogP0.31
Rot. Bonds6

About (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid (PubChem CID 159363648) has the molecular formula C13H12O8 and a molecular weight of 296.23 g/mol. Its IUPAC name is (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid.

Molecular Properties

Compound Name(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
PubChem CID159363648
Molecular FormulaC13H12O8
Molecular Weight296.23 g/mol
Exact Mass296.05
IUPAC Name(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
SMILESCC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C13H12O8/c1-7(14)20-9(11(15)16)10(12(17)18)21-13(19)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1
InChIKeyJQTOSZUSAJVCNU-NXEZZACHSA-N
XLogP0.31
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.23
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
bis(2,3-diacetyloxybutanedioic acid);phthalic acid
CID 175286949
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
(2R,3R)-2,3-diacetyloxybutanedioic acid
CID 2060943
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid?
The IUPAC name of (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid (CID 159363648) is (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid.
What is the SMILES notation for (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid?
The canonical SMILES for (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid is CC(=O)O[C@@H](C(=O)O)[C@@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid?
The InChIKey is JQTOSZUSAJVCNU-NXEZZACHSA-N. The full InChI is InChI=1S/C13H12O8/c1-7(14)20-9(11(15)16)10(12(17)18)21-13(19)8-5-3-2-4-6-8/h2-6,9-10H,1H3,(H,15,16)(H,17,18)/t9-,10-/m1/s1.
What are the key properties of (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid?
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid has a molecular weight of 296.23 g/mol, XLogP of 0.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid is sourced from PubChem (CID 159363648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).