(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

C22H22O8 — CID 14143478

IUPAC(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H22O8/c1-22(2,3)30-21(27)17(29-20(26)15-12-8-5-9-13-15)16(18(23)24)28-19(25)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyOECKIISHRJUCLL-IAGOWNOFSA-N
MW414.41 g/mol
LogP2.86
Rot. Bonds7

About (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid

(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (PubChem CID 14143478) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.

Molecular Properties

Compound Name(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
PubChem CID14143478
Molecular FormulaC22H22O8
Molecular Weight414.41 g/mol
Exact Mass414.13
IUPAC Name(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
SMILESCC(C)(C)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C22H22O8/c1-22(2,3)30-21(27)17(29-20(26)15-12-8-5-9-13-15)16(18(23)24)28-19(25)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,23,24)/t16-,17-/m1/s1
InChIKeyOECKIISHRJUCLL-IAGOWNOFSA-N
XLogP2.86
TPSA116.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.41
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R,3R)-2-acetyloxy-3-benzoyloxybutanedioic acid
CID 159363648
(2S,3S)-2-benzoyloxy-3-carboxyoxybutanedioic acid
CID 171380866
2-(2,3-dibenzoyloxy-3-carboxypropanoyl)oxy-3-hydroxybutanedioic acid
CID 68754438
2-amino-3-benzoyloxybutanedioic acid
CID 10198923
[(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
CID 162139404
CID 162139404
tert-butyl 4-[amino(benzoyloxy)methyl]benzoate
CID 66966812
2-benzoyloxy-3-hydroxybutanedioic acid;hydrate
CID 70424057
(2S,3R)-3-acetyloxy-2-benzoyloxybutanoic acid
CID 132579135
[(E)-3-[(2-methylpropan-2-yl)oxy]-5-oxopent-3-en-2-yl] benzoate
CID 155661401

Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The IUPAC name of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid (CID 14143478) is (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid.
What is the SMILES notation for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The canonical SMILES for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is CC(C)(C)OC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
The InChIKey is OECKIISHRJUCLL-IAGOWNOFSA-N. The full InChI is InChI=1S/C22H22O8/c1-22(2,3)30-21(27)17(29-20(26)15-12-8-5-9-13-15)16(18(23)24)28-19(25)14-10-6-4-7-11-14/h4-13,16-17H,1-3H3,(H,23,24)/t16-,17-/m1/s1.
What are the key properties of (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid?
(2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid has a molecular weight of 414.41 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dibenzoyloxy-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid is sourced from PubChem (CID 14143478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).