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

C20H24O5 — CID 54584603

IUPACethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24O5/c1-5-23-17(21)20-15(10-11-24-18(20)22)12-25-16(20)13-6-8-14(9-7-13)19(2,3)4/h6-10,16H,5,11-12H2,1-4H3
InChIKeyQQCYCBBDGQLCIO-UHFFFAOYSA-N
MW344.41 g/mol
LogP3.09
Rot. Bonds3

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

ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (PubChem CID 54584603) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.

Molecular Properties

Compound Nameethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
PubChem CID54584603
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Nameethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate
SMILESCCOC(=O)C12C(=O)OCC=C1COC2c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C20H24O5/c1-5-23-17(21)20-15(10-11-24-18(20)22)12-25-16(20)13-6-8-14(9-7-13)19(2,3)4/h6-10,16H,5,11-12H2,1-4H3
InChIKeyQQCYCBBDGQLCIO-UHFFFAOYSA-N
XLogP3.09
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The IUPAC name of ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate (CID 54584603) is ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate.
What is the SMILES notation for ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The canonical SMILES for ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is CCOC(=O)C12C(=O)OCC=C1COC2c1ccc(C(C)(C)C)cc1.
What is the InChIKey of ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
The InChIKey is QQCYCBBDGQLCIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24O5/c1-5-23-17(21)20-15(10-11-24-18(20)22)12-25-16(20)13-6-8-14(9-7-13)19(2,3)4/h6-10,16H,5,11-12H2,1-4H3.
What are the key properties of ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate?
ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate has a molecular weight of 344.41 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(4-tert-butylphenyl)-4-oxo-3,6-dihydro-1H-furo[3,4-c]pyran-3a-carboxylate is sourced from PubChem (CID 54584603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).