ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

C13H16O5 — CID 139092584

IUPACethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)12-8(4-3-5-9(12)14)10-6-7-11(15)18-10/h6-8,10,14H,2-5H2,1H3/t8-,10-/m1/s1
InChIKeyKAMMEEDGTLJYKP-PSASIEDQSA-N
MW252.27 g/mol
LogP1.64
Rot. Bonds3

About ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate

ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (PubChem CID 139092584) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
PubChem CID139092584
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Nameethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate
SMILESCCOC(=O)C1=C(O)CCC[C@@H]1[C@H]1C=CC(=O)O1
InChIInChI=1S/C13H16O5/c1-2-17-13(16)12-8(4-3-5-9(12)14)10-6-7-11(15)18-10/h6-8,10,14H,2-5H2,1H3/t8-,10-/m1/s1
InChIKeyKAMMEEDGTLJYKP-PSASIEDQSA-N
XLogP1.64
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-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 (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The IUPAC name of ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate (CID 139092584) is ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate.
What is the SMILES notation for ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The canonical SMILES for ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is CCOC(=O)C1=C(O)CCC[C@@H]1[C@H]1C=CC(=O)O1.
What is the InChIKey of ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
The InChIKey is KAMMEEDGTLJYKP-PSASIEDQSA-N. The full InChI is InChI=1S/C13H16O5/c1-2-17-13(16)12-8(4-3-5-9(12)14)10-6-7-11(15)18-10/h6-8,10,14H,2-5H2,1H3/t8-,10-/m1/s1.
What are the key properties of ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate?
ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-2-hydroxy-6-[(2R)-5-oxo-2H-furan-2-yl]cyclohexene-1-carboxylate is sourced from PubChem (CID 139092584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).