[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate

C13H16O5 — CID 99790023

IUPAC[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](OC(=O)c2ccoc2)C1
InChIInChI=1S/C13H16O5/c1-16-12(14)9-3-2-4-11(7-9)18-13(15)10-5-6-17-8-10/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11-/m1/s1
InChIKeyLWYBJWBHULTRBU-MWLCHTKSSA-N
MW252.27 g/mol
LogP2.17
Rot. Bonds3

About [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate

[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate (PubChem CID 99790023) has the molecular formula C13H16O5 and a molecular weight of 252.27 g/mol. Its IUPAC name is [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate
PubChem CID99790023
Molecular FormulaC13H16O5
Molecular Weight252.27 g/mol
Exact Mass252.10
IUPAC Name[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate
SMILESCOC(=O)[C@@H]1CCC[C@@H](OC(=O)c2ccoc2)C1
InChIInChI=1S/C13H16O5/c1-16-12(14)9-3-2-4-11(7-9)18-13(15)10-5-6-17-8-10/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11-/m1/s1
InChIKeyLWYBJWBHULTRBU-MWLCHTKSSA-N
XLogP2.17
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(1R,3R)-3-methoxycarbonylcyclohexyl] 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,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate?
The IUPAC name of [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate (CID 99790023) is [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate.
What is the SMILES notation for [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate?
The canonical SMILES for [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate is COC(=O)[C@@H]1CCC[C@@H](OC(=O)c2ccoc2)C1.
What is the InChIKey of [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate?
The InChIKey is LWYBJWBHULTRBU-MWLCHTKSSA-N. The full InChI is InChI=1S/C13H16O5/c1-16-12(14)9-3-2-4-11(7-9)18-13(15)10-5-6-17-8-10/h5-6,8-9,11H,2-4,7H2,1H3/t9-,11-/m1/s1.
What are the key properties of [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate?
[(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate has a molecular weight of 252.27 g/mol, XLogP of 2.17, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-methoxycarbonylcyclohexyl] furan-3-carboxylate is sourced from PubChem (CID 99790023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).