calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid

C21H18CaO11 — CID 102586512

IUPACcalcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
SMILESCOCC(=O)O.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C18H14O8.C3H6O3.Ca/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;1-6-2-3(4)5;/h1-10,13-14H,(H,19,20)(H,21,22);2H2,1H3,(H,4,5);/q;;+2/p-2/t13-,14-;;/m1../s1
InChIKeyDYIALHBNKBQVNH-KFWOVWKUSA-L
MW486.44 g/mol
LogP-1.73
Rot. Bonds9

About calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid

calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid (PubChem CID 102586512) has the molecular formula C21H18CaO11 and a molecular weight of 486.44 g/mol. Its IUPAC name is calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid.

Molecular Properties

Compound Namecalcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
PubChem CID102586512
Molecular FormulaC21H18CaO11
Molecular Weight486.44 g/mol
Exact Mass486.05
IUPAC Namecalcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid
SMILESCOCC(=O)O.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.[Ca+2]
InChIInChI=1S/C18H14O8.C3H6O3.Ca/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;1-6-2-3(4)5;/h1-10,13-14H,(H,19,20)(H,21,22);2H2,1H3,(H,4,5);/q;;+2/p-2/t13-,14-;;/m1../s1
InChIKeyDYIALHBNKBQVNH-KFWOVWKUSA-L
XLogP-1.73
TPSA179.39 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.44
LogP ≤ 5-1.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

2,3-dibenzoyloxy-4-hydroxy-4-oxobutanoate
CID 3250275
(2R,3R)-2-benzoyloxy-3-(4-methylbenzoyl)oxybutanedioate
CID 58295101
bis([(2R)-1-cyanobutan-2-yl]azanium);(2R,3R)-2,3-dibenzoyloxybutanedioate
CID 162187364
(1-hydroxy-3-methoxypropan-2-yl) benzoate
CID 54162892
[(2R)-2-benzoyloxy-3-carboxypropyl]-trimethylazanium
CID 3035899
(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
bis(tert-butyl-[(2S)-2-(3,5-dihydroxyphenyl)-2-hydroxyethyl]azanium);(2S,3S)-2,3-dibenzoyloxybutanedioate
CID 11354815
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
[(2S)-1-chloro-3-methyl-1-oxobutan-2-yl] benzoate
CID 134892781
[(2S)-2-benzoyloxy-3-methoxypropyl] benzoate
CID 14483657
(2S,3S)-2,3-dibenzoyloxy-4-[(2S)-1-(benzylazaniumyl)-3-chloropropan-2-yl]oxy-4-oxobutanoate
CID 7168854
[nitro(phenyl)methyl] benzoate
CID 87645389

Frequently Asked Questions

What is the IUPAC name of calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid?
The IUPAC name of calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid (CID 102586512) is calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid.
What is the SMILES notation for calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid?
The canonical SMILES for calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid is COCC(=O)O.O=C(O[C@@H](C(=O)[O-])[C@@H](OC(=O)c1ccccc1)C(=O)[O-])c1ccccc1.[Ca+2].
What is the InChIKey of calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid?
The InChIKey is DYIALHBNKBQVNH-KFWOVWKUSA-L. The full InChI is InChI=1S/C18H14O8.C3H6O3.Ca/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;1-6-2-3(4)5;/h1-10,13-14H,(H,19,20)(H,21,22);2H2,1H3,(H,4,5);/q;;+2/p-2/t13-,14-;;/m1../s1.
What are the key properties of calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid?
calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid has a molecular weight of 486.44 g/mol, XLogP of -1.73, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for calcium;(2R,3R)-2,3-dibenzoyloxybutanedioate;2-methoxyacetic acid is sourced from PubChem (CID 102586512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).