2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid

C22H18O13 — CID 68754438

IUPAC2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)OC(C(=O)O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C22H18O13/c23-13(17(24)25)14(18(26)27)33-22(32)16(35-21(31)12-9-5-2-6-10-12)15(19(28)29)34-20(30)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPLWINOOZZUMRIH-UHFFFAOYSA-N
MW490.37 g/mol
LogP-0.04
Rot. Bonds11

About 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid

2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid (PubChem CID 68754438) has the molecular formula C22H18O13 and a molecular weight of 490.37 g/mol. Its IUPAC name is 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
PubChem CID68754438
Molecular FormulaC22H18O13
Molecular Weight490.37 g/mol
Exact Mass490.07
IUPAC Name2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
SMILESO=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)OC(C(=O)O)C(O)C(=O)O)c1ccccc1
InChIInChI=1S/C22H18O13/c23-13(17(24)25)14(18(26)27)33-22(32)16(35-21(31)12-9-5-2-6-10-12)15(19(28)29)34-20(30)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29)
InChIKeyPLWINOOZZUMRIH-UHFFFAOYSA-N
XLogP-0.04
TPSA211.03 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.37
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 14143478
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
[(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
(2S,3S)-4-anilino-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301449
dibenzoyl 2,3-dihydroxybutanedioate;2,3-dihydroxybutanedioic acid
CID 158220353
(2S,3R)-2,3-dibenzoyloxy-4-[(2R)-1-(benzylamino)-3-chloropropan-2-yl]oxy-4-oxobutanoic acid
CID 2778193
(2R,3S)-4-(2-benzoylhydrazinyl)-2,3-dibenzoyloxy-4-oxobutanoic acid
CID 41301714

Frequently Asked Questions

What is the IUPAC name of 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid?
The IUPAC name of 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid (CID 68754438) is 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid?
The canonical SMILES for 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid is O=C(OC(C(=O)O)C(OC(=O)c1ccccc1)C(=O)OC(C(=O)O)C(O)C(=O)O)c1ccccc1.
What is the InChIKey of 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid?
The InChIKey is PLWINOOZZUMRIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18O13/c23-13(17(24)25)14(18(26)27)33-22(32)16(35-21(31)12-9-5-2-6-10-12)15(19(28)29)34-20(30)11-7-3-1-4-8-11/h1-10,13-16,23H,(H,24,25)(H,26,27)(H,28,29).
What are the key properties of 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid?
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid has a molecular weight of 490.37 g/mol, XLogP of -0.04, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid is sourced from PubChem (CID 68754438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).