dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate

C27H26O5 — CID 11373789

IUPACdibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate
SMILESCC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H26O5/c1-20(28)17-24(23-15-9-4-10-16-23)25(26(29)31-18-21-11-5-2-6-12-21)27(30)32-19-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3/t24-/m0/s1
InChIKeyFFWJYWCQUKXECN-DEOSSOPVSA-N
MW430.50 g/mol
LogP4.85
Rot. Bonds10

About dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate

dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate (PubChem CID 11373789) has the molecular formula C27H26O5 and a molecular weight of 430.50 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate
PubChem CID11373789
Molecular FormulaC27H26O5
Molecular Weight430.50 g/mol
Exact Mass430.18
IUPAC Namedibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate
SMILESCC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C27H26O5/c1-20(28)17-24(23-15-9-4-10-16-23)25(26(29)31-18-21-11-5-2-6-12-21)27(30)32-19-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3/t24-/m0/s1
InChIKeyFFWJYWCQUKXECN-DEOSSOPVSA-N
XLogP4.85
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate (CID 11373789) is dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate is CC(=O)C[C@@H](c1ccccc1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate?
The InChIKey is FFWJYWCQUKXECN-DEOSSOPVSA-N. The full InChI is InChI=1S/C27H26O5/c1-20(28)17-24(23-15-9-4-10-16-23)25(26(29)31-18-21-11-5-2-6-12-21)27(30)32-19-22-13-7-3-8-14-22/h2-16,24-25H,17-19H2,1H3/t24-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate?
dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate has a molecular weight of 430.50 g/mol, XLogP of 4.85, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-3-oxo-1-phenylbutyl]propanedioate is sourced from PubChem (CID 11373789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).