dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate

C29H34O7 — CID 16719488

IUPACdibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate
SMILESCCC[C@@H]1[C@@H](C=O)[C@H](CC(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H34O7/c1-3-11-25-24(18-30)23(16-26(31)34-4-2)17-29(25,27(32)35-19-21-12-7-5-8-13-21)28(33)36-20-22-14-9-6-10-15-22/h5-10,12-15,18,23-25H,3-4,11,16-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyNRKYFISMFLBKFU-DSNGMDLFSA-N
MW494.58 g/mol
LogP4.66
Rot. Bonds12

About dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate

dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate (PubChem CID 16719488) has the molecular formula C29H34O7 and a molecular weight of 494.58 g/mol. Its IUPAC name is dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate.

Molecular Properties

Compound Namedibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate
PubChem CID16719488
Molecular FormulaC29H34O7
Molecular Weight494.58 g/mol
Exact Mass494.23
IUPAC Namedibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate
SMILESCCC[C@@H]1[C@@H](C=O)[C@H](CC(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1
InChIInChI=1S/C29H34O7/c1-3-11-25-24(18-30)23(16-26(31)34-4-2)17-29(25,27(32)35-19-21-12-7-5-8-13-21)28(33)36-20-22-14-9-6-10-15-22/h5-10,12-15,18,23-25H,3-4,11,16-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1
InChIKeyNRKYFISMFLBKFU-DSNGMDLFSA-N
XLogP4.66
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 54.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

dibenzyl 2-[(1R)-3-oxocyclohexyl]propanedioate
CID 11025308
2-(3-Oxo-cyclohexyl)-malonic acid dibenzyl ester
CID 6636170
Methyl 3-benzyl-2-ethyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 49837731
Methyl 3-benzyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57397863
Cyclohexanepropanoicacid, 1-(ethoxycarbonyl)-2-oxo-, phenylmethyl ester
CID 240484
Ethyl 2-oxo-1-(phenylmethoxymethyl)cyclohexane-1-carboxylate
CID 317451
Methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
CID 57392523
dibenzyl 2-[(1R)-1-(4-fluorophenyl)-3-oxopropyl]propanedioate
CID 11510338
dimethyl (2S,3S,4S)-4-(2-ethoxy-2-oxoethyl)-2-(4-fluorophenyl)-3-formylcyclopentane-1,1-dicarboxylate
CID 102086148
dimethyl (4aS,7R,7aR)-1-oxo-3-phenyl-7-[4-(trifluoromethyl)phenyl]-4a,5,7,7a-tetrahydrocyclopenta[c]pyran-6,6-dicarboxylate
CID 134846305
1-Methyl-2-methylidene-4,4-bis(phenylmethoxymethyl)cyclopentane-1-carbaldehyde
CID 75578750
Benzyl 2-oxo-1-(3-oxobutyl)cyclopentane-1-carboxylate
CID 85273287

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate?
The IUPAC name of dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate (CID 16719488) is dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate.
What is the SMILES notation for dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate?
The canonical SMILES for dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate is CCC[C@@H]1[C@@H](C=O)[C@H](CC(=O)OCC)CC1(C(=O)OCc1ccccc1)C(=O)OCc1ccccc1.
What is the InChIKey of dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate?
The InChIKey is NRKYFISMFLBKFU-DSNGMDLFSA-N. The full InChI is InChI=1S/C29H34O7/c1-3-11-25-24(18-30)23(16-26(31)34-4-2)17-29(25,27(32)35-19-21-12-7-5-8-13-21)28(33)36-20-22-14-9-6-10-15-22/h5-10,12-15,18,23-25H,3-4,11,16-17,19-20H2,1-2H3/t23-,24+,25-/m1/s1.
What are the key properties of dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate?
dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate has a molecular weight of 494.58 g/mol, XLogP of 4.66, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl (2R,3S,4S)-4-(2-ethoxy-2-oxoethyl)-3-formyl-2-propylcyclopentane-1,1-dicarboxylate is sourced from PubChem (CID 16719488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).