[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate

C13H11O3+ — CID 164775038

IUPAC[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccoc1)C1=CC=[C+]C=C1
InChIInChI=1S/C13H11O3/c1-10(11-5-3-2-4-6-11)16-13(14)12-7-8-15-9-12/h3-10H,1H3/q+1/t10-/m1/s1
InChIKeyWFJDXFVDQJMXKD-SNVBAGLBSA-N
MW215.23 g/mol
LogP2.68
Rot. Bonds3

About [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate

[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate (PubChem CID 164775038) has the molecular formula C13H11O3+ and a molecular weight of 215.23 g/mol. Its IUPAC name is [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate
PubChem CID164775038
Molecular FormulaC13H11O3+
Molecular Weight215.23 g/mol
Exact Mass215.07
IUPAC Name[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate
SMILESC[C@@H](OC(=O)c1ccoc1)C1=CC=[C+]C=C1
InChIInChI=1S/C13H11O3/c1-10(11-5-3-2-4-6-11)16-13(14)12-7-8-15-9-12/h3-10H,1H3/q+1/t10-/m1/s1
InChIKeyWFJDXFVDQJMXKD-SNVBAGLBSA-N
XLogP2.68
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze [(1R)-1-(cyclohexatrienyl)ethyl] 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 [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate?
The IUPAC name of [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate (CID 164775038) is [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate.
What is the SMILES notation for [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate?
The canonical SMILES for [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate is C[C@@H](OC(=O)c1ccoc1)C1=CC=[C+]C=C1.
What is the InChIKey of [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate?
The InChIKey is WFJDXFVDQJMXKD-SNVBAGLBSA-N. The full InChI is InChI=1S/C13H11O3/c1-10(11-5-3-2-4-6-11)16-13(14)12-7-8-15-9-12/h3-10H,1H3/q+1/t10-/m1/s1.
What are the key properties of [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate?
[(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate has a molecular weight of 215.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-(cyclohexatrienyl)ethyl] furan-3-carboxylate is sourced from PubChem (CID 164775038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).