diethyl (2R,3S)-2,3-dibenzoylbutanedioate

C22H22O6 — CID 12695056

IUPACdiethyl (2R,3S)-2,3-dibenzoylbutanedioate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C22H22O6/c1-3-27-21(25)17(19(23)15-11-7-5-8-12-15)18(22(26)28-4-2)20(24)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3/t17-,18+
InChIKeyLNKDGSQQKJLYEV-HDICACEKSA-N
MW382.41 g/mol
LogP3.11
Rot. Bonds9

About diethyl (2R,3S)-2,3-dibenzoylbutanedioate

diethyl (2R,3S)-2,3-dibenzoylbutanedioate (PubChem CID 12695056) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is diethyl (2R,3S)-2,3-dibenzoylbutanedioate.

Molecular Properties

Compound Namediethyl (2R,3S)-2,3-dibenzoylbutanedioate
PubChem CID12695056
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namediethyl (2R,3S)-2,3-dibenzoylbutanedioate
SMILESCCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1ccccc1
InChIInChI=1S/C22H22O6/c1-3-27-21(25)17(19(23)15-11-7-5-8-12-15)18(22(26)28-4-2)20(24)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3/t17-,18+
InChIKeyLNKDGSQQKJLYEV-HDICACEKSA-N
XLogP3.11
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (2R,3S)-2,3-dibenzoylbutanedioate?
The IUPAC name of diethyl (2R,3S)-2,3-dibenzoylbutanedioate (CID 12695056) is diethyl (2R,3S)-2,3-dibenzoylbutanedioate.
What is the SMILES notation for diethyl (2R,3S)-2,3-dibenzoylbutanedioate?
The canonical SMILES for diethyl (2R,3S)-2,3-dibenzoylbutanedioate is CCOC(=O)[C@H](C(=O)c1ccccc1)[C@@H](C(=O)OCC)C(=O)c1ccccc1.
What is the InChIKey of diethyl (2R,3S)-2,3-dibenzoylbutanedioate?
The InChIKey is LNKDGSQQKJLYEV-HDICACEKSA-N. The full InChI is InChI=1S/C22H22O6/c1-3-27-21(25)17(19(23)15-11-7-5-8-12-15)18(22(26)28-4-2)20(24)16-13-9-6-10-14-16/h5-14,17-18H,3-4H2,1-2H3/t17-,18+.
What are the key properties of diethyl (2R,3S)-2,3-dibenzoylbutanedioate?
diethyl (2R,3S)-2,3-dibenzoylbutanedioate has a molecular weight of 382.41 g/mol, XLogP of 3.11, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,3S)-2,3-dibenzoylbutanedioate is sourced from PubChem (CID 12695056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).