ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate

C12H14O5 — CID 102311065

IUPACethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCCOC(=O)C1=CC2OC1(C)C=C(OC)C2=O
InChIInChI=1S/C12H14O5/c1-4-16-11(14)7-5-8-10(13)9(15-3)6-12(7,2)17-8/h5-6,8H,4H2,1-3H3
InChIKeyDQIFFKUAPRTTPJ-UHFFFAOYSA-N
MW238.24 g/mol
LogP0.75
Rot. Bonds3

About ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate

ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate (PubChem CID 102311065) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate.

Molecular Properties

Compound Nameethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
PubChem CID102311065
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate
SMILESCCOC(=O)C1=CC2OC1(C)C=C(OC)C2=O
InChIInChI=1S/C12H14O5/c1-4-16-11(14)7-5-8-10(13)9(15-3)6-12(7,2)17-8/h5-6,8H,4H2,1-3H3
InChIKeyDQIFFKUAPRTTPJ-UHFFFAOYSA-N
XLogP0.75
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The IUPAC name of ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate (CID 102311065) is ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate.
What is the SMILES notation for ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The canonical SMILES for ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate is CCOC(=O)C1=CC2OC1(C)C=C(OC)C2=O.
What is the InChIKey of ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
The InChIKey is DQIFFKUAPRTTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-4-16-11(14)7-5-8-10(13)9(15-3)6-12(7,2)17-8/h5-6,8H,4H2,1-3H3.
What are the key properties of ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate?
ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 0.75, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methoxy-5-methyl-2-oxo-8-oxabicyclo[3.2.1]octa-3,6-diene-6-carboxylate is sourced from PubChem (CID 102311065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).