ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate

C22H30O4 — CID 11314343

IUPACethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H30O4/c1-2-25-22(24)21-18(23)15-20(17-11-7-4-8-12-17)26-19(21)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,17,19-21H,2,4,7-8,11-15H2,1H3/t19-,20-,21+/m1/s1
InChIKeyWYQPHMJCKUIMRD-NJYVYQBISA-N
MW358.48 g/mol
LogP4.11
Rot. Bonds6

About ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate

ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate (PubChem CID 11314343) has the molecular formula C22H30O4 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate
PubChem CID11314343
Molecular FormulaC22H30O4
Molecular Weight358.48 g/mol
Exact Mass358.21
IUPAC Nameethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate
SMILESCCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1CCc1ccccc1
InChIInChI=1S/C22H30O4/c1-2-25-22(24)21-18(23)15-20(17-11-7-4-8-12-17)26-19(21)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,17,19-21H,2,4,7-8,11-15H2,1H3/t19-,20-,21+/m1/s1
InChIKeyWYQPHMJCKUIMRD-NJYVYQBISA-N
XLogP4.11
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate?
The IUPAC name of ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate (CID 11314343) is ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate.
What is the SMILES notation for ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate?
The canonical SMILES for ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate is CCOC(=O)[C@H]1C(=O)C[C@H](C2CCCCC2)O[C@@H]1CCc1ccccc1.
What is the InChIKey of ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate?
The InChIKey is WYQPHMJCKUIMRD-NJYVYQBISA-N. The full InChI is InChI=1S/C22H30O4/c1-2-25-22(24)21-18(23)15-20(17-11-7-4-8-12-17)26-19(21)14-13-16-9-5-3-6-10-16/h3,5-6,9-10,17,19-21H,2,4,7-8,11-15H2,1H3/t19-,20-,21+/m1/s1.
What are the key properties of ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate?
ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3R,6R)-6-cyclohexyl-4-oxo-2-(2-phenylethyl)oxane-3-carboxylate is sourced from PubChem (CID 11314343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).