methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate

C21H20O6 — CID 57403030

IUPACmethyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)c1ccc(CC2(C(=O)OC)CC(=O)OC2c2ccccc2)cc1
InChIInChI=1S/C21H20O6/c1-25-19(23)16-10-8-14(9-11-16)12-21(20(24)26-2)13-17(22)27-18(21)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyWYUFFOSVVBIDQL-UHFFFAOYSA-N
MW368.39 g/mol
LogP2.86
Rot. Bonds5

About methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate

methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate (PubChem CID 57403030) has the molecular formula C21H20O6 and a molecular weight of 368.39 g/mol. Its IUPAC name is methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate.

Molecular Properties

Compound Namemethyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate
PubChem CID57403030
Molecular FormulaC21H20O6
Molecular Weight368.39 g/mol
Exact Mass368.13
IUPAC Namemethyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate
SMILESCOC(=O)c1ccc(CC2(C(=O)OC)CC(=O)OC2c2ccccc2)cc1
InChIInChI=1S/C21H20O6/c1-25-19(23)16-10-8-14(9-11-16)12-21(20(24)26-2)13-17(22)27-18(21)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyWYUFFOSVVBIDQL-UHFFFAOYSA-N
XLogP2.86
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate?
The IUPAC name of methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate (CID 57403030) is methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate.
What is the SMILES notation for methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate?
The canonical SMILES for methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate is COC(=O)c1ccc(CC2(C(=O)OC)CC(=O)OC2c2ccccc2)cc1.
What is the InChIKey of methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate?
The InChIKey is WYUFFOSVVBIDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O6/c1-25-19(23)16-10-8-14(9-11-16)12-21(20(24)26-2)13-17(22)27-18(21)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3.
What are the key properties of methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate?
methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate has a molecular weight of 368.39 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-methoxycarbonylphenyl)methyl]-5-oxo-2-phenyloxolane-3-carboxylate is sourced from PubChem (CID 57403030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).