ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate

C20H21FO4 — CID 134947407

IUPACethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C20H21FO4/c1-2-24-19(22)18-13-20(23,15-6-4-3-5-7-15)12-17(25-18)14-8-10-16(21)11-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,20+/m1/s1
InChIKeyZPIMOSCWLHJXCE-HBFSDRIKSA-N
MW344.38 g/mol
LogP3.50
Rot. Bonds4

About ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate

ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate (PubChem CID 134947407) has the molecular formula C20H21FO4 and a molecular weight of 344.38 g/mol. Its IUPAC name is ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate
PubChem CID134947407
Molecular FormulaC20H21FO4
Molecular Weight344.38 g/mol
Exact Mass344.14
IUPAC Nameethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate
SMILESCCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1
InChIInChI=1S/C20H21FO4/c1-2-24-19(22)18-13-20(23,15-6-4-3-5-7-15)12-17(25-18)14-8-10-16(21)11-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,20+/m1/s1
InChIKeyZPIMOSCWLHJXCE-HBFSDRIKSA-N
XLogP3.50
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.38
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate?
The IUPAC name of ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate (CID 134947407) is ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate.
What is the SMILES notation for ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate?
The canonical SMILES for ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate is CCOC(=O)[C@@H]1C[C@](O)(c2ccccc2)C[C@H](c2ccc(F)cc2)O1.
What is the InChIKey of ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate?
The InChIKey is ZPIMOSCWLHJXCE-HBFSDRIKSA-N. The full InChI is InChI=1S/C20H21FO4/c1-2-24-19(22)18-13-20(23,15-6-4-3-5-7-15)12-17(25-18)14-8-10-16(21)11-9-14/h3-11,17-18,23H,2,12-13H2,1H3/t17-,18+,20+/m1/s1.
What are the key properties of ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate?
ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate has a molecular weight of 344.38 g/mol, XLogP of 3.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,4S,6R)-6-(4-fluorophenyl)-4-hydroxy-4-phenyloxane-2-carboxylate is sourced from PubChem (CID 134947407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).