methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate

C12H10O5 — CID 10421521

IUPACmethyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2ccccc(OC)c-2oc1=O
InChIInChI=1S/C12H10O5/c1-15-8-6-4-3-5-7-9(11(13)16-2)12(14)17-10(7)8/h3-6H,1-2H3
InChIKeyDADIIXPQSSQFMZ-UHFFFAOYSA-N
MW234.21 g/mol
LogP1.54
Rot. Bonds2

About methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate

methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate (PubChem CID 10421521) has the molecular formula C12H10O5 and a molecular weight of 234.21 g/mol. Its IUPAC name is methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Namemethyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate
PubChem CID10421521
Molecular FormulaC12H10O5
Molecular Weight234.21 g/mol
Exact Mass234.05
IUPAC Namemethyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate
SMILESCOC(=O)c1c2ccccc(OC)c-2oc1=O
InChIInChI=1S/C12H10O5/c1-15-8-6-4-3-5-7-9(11(13)16-2)12(14)17-10(7)8/h3-6H,1-2H3
InChIKeyDADIIXPQSSQFMZ-UHFFFAOYSA-N
XLogP1.54
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.21
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate?
The IUPAC name of methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate (CID 10421521) is methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate?
The canonical SMILES for methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate is COC(=O)c1c2ccccc(OC)c-2oc1=O.
What is the InChIKey of methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate?
The InChIKey is DADIIXPQSSQFMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O5/c1-15-8-6-4-3-5-7-9(11(13)16-2)12(14)17-10(7)8/h3-6H,1-2H3.
What are the key properties of methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate?
methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate has a molecular weight of 234.21 g/mol, XLogP of 1.54, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-methoxy-2-oxocyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 10421521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).