ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

C17H18O6 — CID 53248844

IUPACethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(OC)cc1
InChIInChI=1S/C17H18O6/c1-3-21-15(18)17-12(8-9-22-16(17)19)10-23-14(17)11-4-6-13(20-2)7-5-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyWQOWSHAOTSOJFC-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.80
Rot. Bonds4

About ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate

ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 53248844) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID53248844
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Nameethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(OC)cc1
InChIInChI=1S/C17H18O6/c1-3-21-15(18)17-12(8-9-22-16(17)19)10-23-14(17)11-4-6-13(20-2)7-5-11/h4-8,14H,3,9-10H2,1-2H3
InChIKeyWQOWSHAOTSOJFC-UHFFFAOYSA-N
XLogP1.80
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 53248844) is ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1ccc(OC)cc1.
What is the InChIKey of ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is WQOWSHAOTSOJFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-3-21-15(18)17-12(8-9-22-16(17)19)10-23-14(17)11-4-6-13(20-2)7-5-11/h4-8,14H,3,9-10H2,1-2H3.
What are the key properties of ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 318.33 g/mol, XLogP of 1.80, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-methoxyphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 53248844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).