[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate

C21H20O3 — CID 139064911

IUPAC[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate
SMILESO=C(O[C@@H]1CCCC[C@H]1c1cccc2ccccc12)c1ccoc1
InChIInChI=1S/C21H20O3/c22-21(16-12-13-23-14-16)24-20-11-4-3-9-19(20)18-10-5-7-15-6-1-2-8-17(15)18/h1-2,5-8,10,12-14,19-20H,3-4,9,11H2/t19-,20+/m0/s1
InChIKeyHYKDENPINFFONU-VQTJNVASSA-N
MW320.39 g/mol
LogP5.32
Rot. Bonds3

About [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate

[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate (PubChem CID 139064911) has the molecular formula C21H20O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate.

Molecular Properties

Compound Name[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate
PubChem CID139064911
Molecular FormulaC21H20O3
Molecular Weight320.39 g/mol
Exact Mass320.14
IUPAC Name[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate
SMILESO=C(O[C@@H]1CCCC[C@H]1c1cccc2ccccc12)c1ccoc1
InChIInChI=1S/C21H20O3/c22-21(16-12-13-23-14-16)24-20-11-4-3-9-19(20)18-10-5-7-15-6-1-2-8-17(15)18/h1-2,5-8,10,12-14,19-20H,3-4,9,11H2/t19-,20+/m0/s1
InChIKeyHYKDENPINFFONU-VQTJNVASSA-N
XLogP5.32
TPSA39.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.39
LogP ≤ 55.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate?
The IUPAC name of [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate (CID 139064911) is [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate.
What is the SMILES notation for [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate?
The canonical SMILES for [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate is O=C(O[C@@H]1CCCC[C@H]1c1cccc2ccccc12)c1ccoc1.
What is the InChIKey of [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate?
The InChIKey is HYKDENPINFFONU-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20O3/c22-21(16-12-13-23-14-16)24-20-11-4-3-9-19(20)18-10-5-7-15-6-1-2-8-17(15)18/h1-2,5-8,10,12-14,19-20H,3-4,9,11H2/t19-,20+/m0/s1.
What are the key properties of [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate?
[(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate has a molecular weight of 320.39 g/mol, XLogP of 5.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-naphthalen-1-ylcyclohexyl] furan-3-carboxylate is sourced from PubChem (CID 139064911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).