ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate

C18H22O5 — CID 6546527

IUPACethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C18H22O5/c1-5-22-16(20)13-14(18(3,4)23-17(13)21)11(2)15(19)12-9-7-6-8-10-12/h6-11,13-14H,5H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeySKURYGPOQFMDFY-KWCYVHTRSA-N
MW318.37 g/mol
LogP2.64
Rot. Bonds5

About ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate

ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate (PubChem CID 6546527) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
PubChem CID6546527
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C)C(=O)c1ccccc1
InChIInChI=1S/C18H22O5/c1-5-22-16(20)13-14(18(3,4)23-17(13)21)11(2)15(19)12-9-7-6-8-10-12/h6-11,13-14H,5H2,1-4H3/t11-,13+,14-/m1/s1
InChIKeySKURYGPOQFMDFY-KWCYVHTRSA-N
XLogP2.64
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.37
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate with MolForge

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Related Compounds

methyl (3R,4S)-5,5-dimethyl-2-oxo-4-[(2S)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate
CID 7087006
ethyl (3R,4R)-4-[(2S)-1-(2,4-dimethylphenyl)-1-oxopropan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 98261507
ethyl 4-[2-(4-chlorophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 5301470
ethyl (3S,4S)-4-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 51506589
ethyl (3R,4S)-4-[(2R)-1-(4-chlorophenyl)-1-oxobutan-2-yl]-5,5-dimethyl-2-oxooxolane-3-carboxylate
CID 7321978
ethyl 4-(1-oxo-1-phenylpropan-2-yl)-4H-pyridine-1-carboxylate
CID 13122728
ethyl 2,2,3-trimethyl-4-oxo-4-phenylbutanoate
CID 101353023
ethyl 2-(2-hydroxy-1,3-dioxoinden-2-yl)-3-oxo-3-phenylpropanoate
CID 4963222
ethyl (2R)-2-fluoro-3-oxo-3-phenylpropanoate
CID 98056042
ethyl 3-chloro-2,4-dioxo-4-phenylbutanoate
CID 12506773
3,3-diethoxy-2-phenylprop-2-enoic acid
CID 129094256
ethyl 6-benzoyl-6-ethyl-4,4-dimethyl-2-oxo-3-oxabicyclo[3.1.0]hexane-1-carboxylate
CID 2916030

Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate (CID 6546527) is ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate is CCOC(=O)[C@H]1C(=O)OC(C)(C)[C@@H]1[C@@H](C)C(=O)c1ccccc1.
What is the InChIKey of ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
The InChIKey is SKURYGPOQFMDFY-KWCYVHTRSA-N. The full InChI is InChI=1S/C18H22O5/c1-5-22-16(20)13-14(18(3,4)23-17(13)21)11(2)15(19)12-9-7-6-8-10-12/h6-11,13-14H,5H2,1-4H3/t11-,13+,14-/m1/s1.
What are the key properties of ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate?
ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate has a molecular weight of 318.37 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-5,5-dimethyl-2-oxo-4-[(2R)-1-oxo-1-phenylpropan-2-yl]oxolane-3-carboxylate is sourced from PubChem (CID 6546527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).