diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate

C32H32O9 — CID 71723678

IUPACdiethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)O[C@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C32H32O9/c1-5-38-30(35)32(31(36)39-6-2)26(27(34)21-13-9-7-10-14-21)28(22-15-11-8-12-16-22)41-29(32)23-17-18-24(40-20(3)33)25(19-23)37-4/h7-19,26,28-29H,5-6H2,1-4H3/t26-,28-,29+/m1/s1
InChIKeyIHCBRKCXEDNMMG-CMYDWJSCSA-N
MW560.60 g/mol
LogP5.04
Rot. Bonds10

About diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate

diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate (PubChem CID 71723678) has the molecular formula C32H32O9 and a molecular weight of 560.60 g/mol. Its IUPAC name is diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
PubChem CID71723678
Molecular FormulaC32H32O9
Molecular Weight560.60 g/mol
Exact Mass560.20
IUPAC Namediethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)O[C@H]1c1ccc(OC(C)=O)c(OC)c1
InChIInChI=1S/C32H32O9/c1-5-38-30(35)32(31(36)39-6-2)26(27(34)21-13-9-7-10-14-21)28(22-15-11-8-12-16-22)41-29(32)23-17-18-24(40-20(3)33)25(19-23)37-4/h7-19,26,28-29H,5-6H2,1-4H3/t26-,28-,29+/m1/s1
InChIKeyIHCBRKCXEDNMMG-CMYDWJSCSA-N
XLogP5.04
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.60
LogP ≤ 55.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
CID 50942472
diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
CID 50942380
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
[(2R)-2-(3,4-dimethoxyphenyl)-3,3,5-trimethyl-6-oxo-2H-pyran-4-yl] benzoate
CID 1044917
[4-[(1R,3aR,4S,6aS)-4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 9498525
[4-[4-(4-acetyloxy-3-methoxyphenyl)-3,6-dioxo-1,3a,4,6a-tetrahydrofuro[3,4-c]furan-1-yl]-2-methoxyphenyl] acetate
CID 5064558
ethyl (4S)-4-(4-acetyloxy-3-methoxyphenyl)-2-acetylsulfanyl-6-methyl-1,4-dihydropyrimidine-5-carboxylate
CID 1036963
ethyl (1R,2R,3R,3aS)-1-(4-acetyloxybenzoyl)-2-(4-acetyloxy-3-methoxyphenyl)-3-cyano-2,3a-dihydro-1H-pyrrolo[1,2-a]quinoline-3-carboxylate
CID 100832263
trans-diethyl (2R,4S)-4-(3,4-dimethoxyphenyl)-2-hydroxy-3,3-diphenylcyclopentane-1,1-dicarboxylate
CID 132571858
(4,5-dimethoxy-2-phenacylphenyl) acetate
CID 70083243
ethyl (1S,2R,3S)-2-benzoyl-1-cyano-3-(4-methoxyphenyl)cyclopropane-1-carboxylate
CID 45113324
ethyl 2-benzoyl-3-phenyloxirane-2-carboxylate
CID 101480933

Frequently Asked Questions

What is the IUPAC name of diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate (CID 71723678) is diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@H](C(=O)c2ccccc2)[C@@H](c2ccccc2)O[C@H]1c1ccc(OC(C)=O)c(OC)c1.
What is the InChIKey of diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate?
The InChIKey is IHCBRKCXEDNMMG-CMYDWJSCSA-N. The full InChI is InChI=1S/C32H32O9/c1-5-38-30(35)32(31(36)39-6-2)26(27(34)21-13-9-7-10-14-21)28(22-15-11-8-12-16-22)41-29(32)23-17-18-24(40-20(3)33)25(19-23)37-4/h7-19,26,28-29H,5-6H2,1-4H3/t26-,28-,29+/m1/s1.
What are the key properties of diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate?
diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate has a molecular weight of 560.60 g/mol, XLogP of 5.04, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 71723678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).