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

C12H16O5 — CID 18696566

IUPACethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CCCC2
InChIInChI=1S/C12H16O5/c1-2-16-11(14)12(15)7-17-9-6-4-3-5-8(13)10(9)12/h15H,2-7H2,1H3
InChIKeyKLTLTGMZUJULIT-UHFFFAOYSA-N
MW240.25 g/mol
LogP0.71
Rot. Bonds2

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

ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate (PubChem CID 18696566) has the molecular formula C12H16O5 and a molecular weight of 240.25 g/mol. Its IUPAC name is ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate
PubChem CID18696566
Molecular FormulaC12H16O5
Molecular Weight240.25 g/mol
Exact Mass240.10
IUPAC Nameethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate
SMILESCCOC(=O)C1(O)COC2=C1C(=O)CCCC2
InChIInChI=1S/C12H16O5/c1-2-16-11(14)12(15)7-17-9-6-4-3-5-8(13)10(9)12/h15H,2-7H2,1H3
InChIKeyKLTLTGMZUJULIT-UHFFFAOYSA-N
XLogP0.71
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.25
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate?
The IUPAC name of ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate (CID 18696566) is ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate.
What is the SMILES notation for ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate?
The canonical SMILES for ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate is CCOC(=O)C1(O)COC2=C1C(=O)CCCC2.
What is the InChIKey of ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate?
The InChIKey is KLTLTGMZUJULIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O5/c1-2-16-11(14)12(15)7-17-9-6-4-3-5-8(13)10(9)12/h15H,2-7H2,1H3.
What are the key properties of ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate?
ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate has a molecular weight of 240.25 g/mol, XLogP of 0.71, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-hydroxy-4-oxo-5,6,7,8-tetrahydro-2H-cyclohepta[b]furan-3-carboxylate is sourced from PubChem (CID 18696566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).