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

C24H22O5S — CID 102255036

IUPACdibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
SMILESO=CC[C@@H](c1cccs1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22O5S/c25-14-13-20(21-12-7-15-30-21)22(23(26)28-16-18-8-3-1-4-9-18)24(27)29-17-19-10-5-2-6-11-19/h1-12,14-15,20,22H,13,16-17H2/t20-/m0/s1
InChIKeyGPXOMXXDPWTNRN-FQEVSTJZSA-N
MW422.50 g/mol
LogP4.52
Rot. Bonds10

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

dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate (PubChem CID 102255036) has the molecular formula C24H22O5S and a molecular weight of 422.50 g/mol. Its IUPAC name is dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
PubChem CID102255036
Molecular FormulaC24H22O5S
Molecular Weight422.50 g/mol
Exact Mass422.12
IUPAC Namedibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate
SMILESO=CC[C@@H](c1cccs1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C24H22O5S/c25-14-13-20(21-12-7-15-30-21)22(23(26)28-16-18-8-3-1-4-9-18)24(27)29-17-19-10-5-2-6-11-19/h1-12,14-15,20,22H,13,16-17H2/t20-/m0/s1
InChIKeyGPXOMXXDPWTNRN-FQEVSTJZSA-N
XLogP4.52
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.50
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dibenzyl 2-[(1R)-1-(4-chlorophenyl)-3-oxopropyl]propanedioate
CID 102418765
dibenzyl 2-[(1S)-3-oxo-1-phenyl-3-thiophen-2-ylpropyl]propanedioate
CID 135055647
dibenzyl 2-(thiophen-2-ylmethylidene)propanedioate
CID 12987266
benzyl 2-ethoxy-4-oxobutanoate
CID 88602770
benzyl 2-(thiophen-2-ylmethyl)butanoate
CID 132501737
benzyl 2-amino-3-[(2-amino-3-oxo-3-phenylmethoxypropyl)amino]propanoate
CID 57084222
thiophen-2-ylmethyl (2R)-2-amino-3-phenylpropanoate
CID 94230493
CID 174906307
CID 174906307
benzyl (2R)-2-hydroxypent-4-enoate
CID 11356210
benzyl 4-thiophen-2-ylbutanoate
CID 78759392
dibenzyl 2-[(1R)-3-oxo-1-phenylpentyl]propanedioate
CID 101238187
tetrabenzyl propane-1,1,3,3-tetracarboxylate
CID 139256040

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The IUPAC name of dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate (CID 102255036) is dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate is O=CC[C@@H](c1cccs1)C(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
The InChIKey is GPXOMXXDPWTNRN-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H22O5S/c25-14-13-20(21-12-7-15-30-21)22(23(26)28-16-18-8-3-1-4-9-18)24(27)29-17-19-10-5-2-6-11-19/h1-12,14-15,20,22H,13,16-17H2/t20-/m0/s1.
What are the key properties of dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate?
dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate has a molecular weight of 422.50 g/mol, XLogP of 4.52, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(1R)-3-oxo-1-thiophen-2-ylpropyl]propanedioate is sourced from PubChem (CID 102255036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).