diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate

C30H30O7 — CID 50942472

IUPACdiethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H30O7/c1-4-35-28(32)30(29(33)36-5-2)24(25(31)20-16-18-23(34-3)19-17-20)26(21-12-8-6-9-13-21)37-27(30)22-14-10-7-11-15-22/h6-19,24,26-27H,4-5H2,1-3H3/t24-,26+,27-/m1/s1
InChIKeyZGMFVGQHHHCOQY-FXVJXKIMSA-N
MW502.56 g/mol
LogP5.12
Rot. Bonds9

About diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate

diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate (PubChem CID 50942472) has the molecular formula C30H30O7 and a molecular weight of 502.56 g/mol. Its IUPAC name is diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate.

Molecular Properties

Compound Namediethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
PubChem CID50942472
Molecular FormulaC30H30O7
Molecular Weight502.56 g/mol
Exact Mass502.20
IUPAC Namediethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate
SMILESCCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H30O7/c1-4-35-28(32)30(29(33)36-5-2)24(25(31)20-16-18-23(34-3)19-17-20)26(21-12-8-6-9-13-21)37-27(30)22-14-10-7-11-15-22/h6-19,24,26-27H,4-5H2,1-3H3/t24-,26+,27-/m1/s1
InChIKeyZGMFVGQHHHCOQY-FXVJXKIMSA-N
XLogP5.12
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.56
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

diethyl (2R,4S,5R)-4-benzoyl-2-(4-bromophenyl)-5-phenyloxolane-3,3-dicarboxylate
CID 50942380
diethyl (2S,4S,5S)-2-(4-acetyloxy-3-methoxyphenyl)-4-benzoyl-5-phenyloxolane-3,3-dicarboxylate
CID 71723678
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
ethyl (2S,3R)-3-(4-methoxyphenyl)-2-methyloxirane-2-carboxylate
CID 11264847
trans-diethyl (2R,3S)-2-benzoyl-3-(4-chlorophenyl)cyclopropane-1,1-dicarboxylate
CID 101491951
ethyl (2S,3R)-2-ethyl-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 793344
[(2S,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-phenylmethanone
CID 765186
(2R,3S)-2-(4-methoxybenzoyl)-3-phenyloxirane-2-carbonitrile
CID 51031994
(4-methoxyphenyl)-[3-(4-methylphenyl)oxiran-2-yl]methanone
CID 14784200
[(2R,3R)-3-(4-methoxyphenyl)oxiran-2-yl]-(4-methylphenyl)methanone
CID 2421215
trans-diethyl (2S,3S)-2-methyl-3-phenylcyclopropane-1,1-dicarboxylate
CID 23266686

Frequently Asked Questions

What is the IUPAC name of diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate?
The IUPAC name of diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate (CID 50942472) is diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate.
What is the SMILES notation for diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate?
The canonical SMILES for diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate is CCOC(=O)C1(C(=O)OCC)[C@@H](c2ccccc2)O[C@@H](c2ccccc2)[C@H]1C(=O)c1ccc(OC)cc1.
What is the InChIKey of diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate?
The InChIKey is ZGMFVGQHHHCOQY-FXVJXKIMSA-N. The full InChI is InChI=1S/C30H30O7/c1-4-35-28(32)30(29(33)36-5-2)24(25(31)20-16-18-23(34-3)19-17-20)26(21-12-8-6-9-13-21)37-27(30)22-14-10-7-11-15-22/h6-19,24,26-27H,4-5H2,1-3H3/t24-,26+,27-/m1/s1.
What are the key properties of diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate?
diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate has a molecular weight of 502.56 g/mol, XLogP of 5.12, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (2R,4S,5R)-4-(4-methoxybenzoyl)-2,5-diphenyloxolane-3,3-dicarboxylate is sourced from PubChem (CID 50942472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).