2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate

C18H13O8- — CID 3250275

IUPAC2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
SMILESO=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p-1
InChIKeyYONLFQNRGZXBBF-UHFFFAOYSA-M
MW357.29 g/mol
LogP0.27
Rot. Bonds7

About 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate

2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate (PubChem CID 3250275) has the molecular formula C18H13O8- and a molecular weight of 357.29 g/mol. Its IUPAC name is 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate.

Molecular Properties

Compound Name2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
PubChem CID3250275
Molecular FormulaC18H13O8-
Molecular Weight357.29 g/mol
Exact Mass357.06
IUPAC Name2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
SMILESO=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1
InChIInChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p-1
InChIKeyYONLFQNRGZXBBF-UHFFFAOYSA-M
XLogP0.27
TPSA130.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.29
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
[(2S,3S)-2,3-dibenzoyloxy-3-carboxypropanoyl]oxidanium
CID 162457899
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
CID 102586512
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
2-benzoyloxy-3-(dimethylaminooxy)butanedioic acid
CID 174297742
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714

Frequently Asked Questions

What is the IUPAC name of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate?
The IUPAC name of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate (CID 3250275) is 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate.
What is the SMILES notation for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate?
The canonical SMILES for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate is O=C(OC(C(=O)[O-])C(OC(=O)c1ccccc1)C(=O)O)c1ccccc1.
What is the InChIKey of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate?
The InChIKey is YONLFQNRGZXBBF-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H14O8/c19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h1-10,13-14H,(H,19,20)(H,21,22)/p-1.
What are the key properties of 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate?
2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate has a molecular weight of 357.29 g/mol, XLogP of 0.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate is sourced from PubChem (CID 3250275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).