[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C18H18O5 — CID 6497082

IUPAC[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1
InChIInChI=1S/C18H18O5/c1-9-2-4-10(5-3-9)13(19)8-22-17(20)15-11-6-12-14(7-11)23-18(21)16(12)15/h2-5,11-12,14-16H,6-8H2,1H3
InChIKeyPEBUXYDTCLGVRK-UHFFFAOYSA-N
MW314.34 g/mol
LogP1.92
Rot. Bonds4

About [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 6497082) has the molecular formula C18H18O5 and a molecular weight of 314.34 g/mol. Its IUPAC name is [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID6497082
Molecular FormulaC18H18O5
Molecular Weight314.34 g/mol
Exact Mass314.12
IUPAC Name[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCc1ccc(C(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1
InChIInChI=1S/C18H18O5/c1-9-2-4-10(5-3-9)13(19)8-22-17(20)15-11-6-12-14(7-11)23-18(21)16(12)15/h2-5,11-12,14-16H,6-8H2,1H3
InChIKeyPEBUXYDTCLGVRK-UHFFFAOYSA-N
XLogP1.92
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.34
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 6497082) is [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is Cc1ccc(C(=O)COC(=O)C2C3CC4OC(=O)C2C4C3)cc1.
What is the InChIKey of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is PEBUXYDTCLGVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18O5/c1-9-2-4-10(5-3-9)13(19)8-22-17(20)15-11-6-12-14(7-11)23-18(21)16(12)15/h2-5,11-12,14-16H,6-8H2,1H3.
What are the key properties of [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 314.34 g/mol, XLogP of 1.92, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylphenyl)-2-oxoethyl] 5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 6497082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).