ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate

C12H14O5 — CID 54697245

IUPACethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate
SMILESCCOC(=O)C1=C2OC(=O)C(O)=C2CCCC1
InChIInChI=1S/C12H14O5/c1-2-16-11(14)8-6-4-3-5-7-9(13)12(15)17-10(7)8/h13H,2-6H2,1H3
InChIKeyBTQGVOYFRHOYDT-UHFFFAOYSA-N
MW238.24 g/mol
LogP1.75
Rot. Bonds2

About ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate

ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate (PubChem CID 54697245) has the molecular formula C12H14O5 and a molecular weight of 238.24 g/mol. Its IUPAC name is ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate
PubChem CID54697245
Molecular FormulaC12H14O5
Molecular Weight238.24 g/mol
Exact Mass238.08
IUPAC Nameethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate
SMILESCCOC(=O)C1=C2OC(=O)C(O)=C2CCCC1
InChIInChI=1S/C12H14O5/c1-2-16-11(14)8-6-4-3-5-7-9(13)12(15)17-10(7)8/h13H,2-6H2,1H3
InChIKeyBTQGVOYFRHOYDT-UHFFFAOYSA-N
XLogP1.75
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate?
The IUPAC name of ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate (CID 54697245) is ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate is CCOC(=O)C1=C2OC(=O)C(O)=C2CCCC1.
What is the InChIKey of ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate?
The InChIKey is BTQGVOYFRHOYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O5/c1-2-16-11(14)8-6-4-3-5-7-9(13)12(15)17-10(7)8/h13H,2-6H2,1H3.
What are the key properties of ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate?
ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate has a molecular weight of 238.24 g/mol, XLogP of 1.75, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-2-oxo-4,5,6,7-tetrahydrocyclohepta[b]furan-8-carboxylate is sourced from PubChem (CID 54697245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).