2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate

C21H20O5 — CID 102335672

IUPAC2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate
SMILESCC(C)(OC(=O)C1(C(=O)c2ccccc2)COC(=O)C1)c1ccccc1
InChIInChI=1S/C21H20O5/c1-20(2,16-11-7-4-8-12-16)26-19(24)21(13-17(22)25-14-21)18(23)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyGARLRUURRDOHPP-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.28
Rot. Bonds5

About 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate

2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate (PubChem CID 102335672) has the molecular formula C21H20O5 and a molecular weight of 352.39 g/mol. Its IUPAC name is 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate.

Molecular Properties

Compound Name2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate
PubChem CID102335672
Molecular FormulaC21H20O5
Molecular Weight352.39 g/mol
Exact Mass352.13
IUPAC Name2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate
SMILESCC(C)(OC(=O)C1(C(=O)c2ccccc2)COC(=O)C1)c1ccccc1
InChIInChI=1S/C21H20O5/c1-20(2,16-11-7-4-8-12-16)26-19(24)21(13-17(22)25-14-21)18(23)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyGARLRUURRDOHPP-UHFFFAOYSA-N
XLogP3.28
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.28
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate?
The IUPAC name of 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate (CID 102335672) is 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate.
What is the SMILES notation for 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate?
The canonical SMILES for 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate is CC(C)(OC(=O)C1(C(=O)c2ccccc2)COC(=O)C1)c1ccccc1.
What is the InChIKey of 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate?
The InChIKey is GARLRUURRDOHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O5/c1-20(2,16-11-7-4-8-12-16)26-19(24)21(13-17(22)25-14-21)18(23)15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3.
What are the key properties of 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate?
2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate has a molecular weight of 352.39 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylpropan-2-yl 3-benzoyl-5-oxooxolane-3-carboxylate is sourced from PubChem (CID 102335672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).