methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

C20H20O4 — CID 57392523

IUPACmethyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(=O)OC1(C)c1ccccc1
InChIInChI=1S/C20H20O4/c1-19(16-11-7-4-8-12-16)20(18(22)23-2,14-17(21)24-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyMVFDAGHVAFZJTD-UHFFFAOYSA-N
MW324.38 g/mol
LogP3.25
Rot. Bonds4

About methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate

methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 57392523) has the molecular formula C20H20O4 and a molecular weight of 324.38 g/mol. Its IUPAC name is methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID57392523
Molecular FormulaC20H20O4
Molecular Weight324.38 g/mol
Exact Mass324.14
IUPAC Namemethyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)C1(Cc2ccccc2)CC(=O)OC1(C)c1ccccc1
InChIInChI=1S/C20H20O4/c1-19(16-11-7-4-8-12-16)20(18(22)23-2,14-17(21)24-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3
InChIKeyMVFDAGHVAFZJTD-UHFFFAOYSA-N
XLogP3.25
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.38
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate (CID 57392523) is methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is COC(=O)C1(Cc2ccccc2)CC(=O)OC1(C)c1ccccc1.
What is the InChIKey of methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is MVFDAGHVAFZJTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20O4/c1-19(16-11-7-4-8-12-16)20(18(22)23-2,14-17(21)24-19)13-15-9-5-3-6-10-15/h3-12H,13-14H2,1-2H3.
What are the key properties of methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate?
methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 324.38 g/mol, XLogP of 3.25, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-benzyl-2-methyl-5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 57392523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).