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

C18H22O5 — CID 5150250

IUPACethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(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
InChIKeySKURYGPOQFMDFY-UHFFFAOYSA-N
MW318.37 g/mol
LogP2.64
Rot. Bonds5

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

ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate (PubChem CID 5150250) has the molecular formula C18H22O5 and a molecular weight of 318.37 g/mol. Its IUPAC name is ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate
PubChem CID5150250
Molecular FormulaC18H22O5
Molecular Weight318.37 g/mol
Exact Mass318.15
IUPAC Nameethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate
SMILESCCOC(=O)C1C(=O)OC(C)(C)C1C(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
InChIKeySKURYGPOQFMDFY-UHFFFAOYSA-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'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate?
The IUPAC name of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate (CID 5150250) is ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate.
What is the SMILES notation for ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate?
The canonical SMILES for ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate is CCOC(=O)C1C(=O)OC(C)(C)C1C(C)C(=O)c1ccccc1.
What is the InChIKey of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate?
The InChIKey is SKURYGPOQFMDFY-UHFFFAOYSA-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.
What are the key properties of ethyl 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate?
ethyl 5,5-dimethyl-2-oxo-4-(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 5,5-dimethyl-2-oxo-4-(1-oxo-1-phenylpropan-2-yl)oxolane-3-carboxylate is sourced from PubChem (CID 5150250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).