ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate

C17H22F2O3 — CID 162403593

IUPACethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate
SMILESC=C[C@@H](CC(F)(F)C(=O)OCC)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H22F2O3/c1-3-14(12-17(18,19)16(21)22-4-2)15(20)11-10-13-8-6-5-7-9-13/h3,5-9,14-15,20H,1,4,10-12H2,2H3/t14-,15-/m0/s1
InChIKeyZVRAPZDKTIZKGP-GJZGRUSLSA-N
MW312.36 g/mol
LogP3.37
Rot. Bonds9

About ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate

ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate (PubChem CID 162403593) has the molecular formula C17H22F2O3 and a molecular weight of 312.36 g/mol. Its IUPAC name is ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate.

Molecular Properties

Compound Nameethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate
PubChem CID162403593
Molecular FormulaC17H22F2O3
Molecular Weight312.36 g/mol
Exact Mass312.15
IUPAC Nameethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate
SMILESC=C[C@@H](CC(F)(F)C(=O)OCC)[C@@H](O)CCc1ccccc1
InChIInChI=1S/C17H22F2O3/c1-3-14(12-17(18,19)16(21)22-4-2)15(20)11-10-13-8-6-5-7-9-13/h3,5-9,14-15,20H,1,4,10-12H2,2H3/t14-,15-/m0/s1
InChIKeyZVRAPZDKTIZKGP-GJZGRUSLSA-N
XLogP3.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.36
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
(4S)-4-methyl-1-phenylhex-5-en-3-ol
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diethyl 2-amino-2-(2-phenylethyl)propanedioate
CID 142661399
ethyl (2R,3R)-2-azido-3-hydroxy-5-phenylpentanoate
CID 58706122
ethyl 2,2-difluoro-3-oxo-5-phenylpentanoate
CID 11436773
ethyl 5-phenyl-2-(2,2,2-trifluoroacetyl)pentanoate
CID 14435905
ethyl 2,2-difluoro-5-oxo-4,5-diphenylpentanoate
CID 164684537
2-amino-N-(2-methyl-4-phenylbutan-2-yl)pentanamide
CID 115734086

Frequently Asked Questions

What is the IUPAC name of ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate?
The IUPAC name of ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate (CID 162403593) is ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate.
What is the SMILES notation for ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate?
The canonical SMILES for ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate is C=C[C@@H](CC(F)(F)C(=O)OCC)[C@@H](O)CCc1ccccc1.
What is the InChIKey of ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate?
The InChIKey is ZVRAPZDKTIZKGP-GJZGRUSLSA-N. The full InChI is InChI=1S/C17H22F2O3/c1-3-14(12-17(18,19)16(21)22-4-2)15(20)11-10-13-8-6-5-7-9-13/h3,5-9,14-15,20H,1,4,10-12H2,2H3/t14-,15-/m0/s1.
What are the key properties of ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate?
ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate has a molecular weight of 312.36 g/mol, XLogP of 3.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (4R,5S)-4-ethenyl-2,2-difluoro-5-hydroxy-7-phenylheptanoate is sourced from PubChem (CID 162403593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).