[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C20H25F3O4 — CID 10715166

IUPAC[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H]1C
InChIInChI=1S/C20H25F3O4/c1-4-5-6-10-13-16(17-14(2)26-17)27-18(24)19(25-3,20(21,22)23)15-11-8-7-9-12-15/h7-14,16-17H,4-6H2,1-3H3/b13-10+/t14-,16-,17-,19+/m0/s1
InChIKeyXPWHCGPNQDOBFE-VIZIXFSOSA-N
MW386.41 g/mol
LogP4.54
Rot. Bonds9

About [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 10715166) has the molecular formula C20H25F3O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID10715166
Molecular FormulaC20H25F3O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESCCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H]1C
InChIInChI=1S/C20H25F3O4/c1-4-5-6-10-13-16(17-14(2)26-17)27-18(24)19(25-3,20(21,22)23)15-11-8-7-9-12-15/h7-14,16-17H,4-6H2,1-3H3/b13-10+/t14-,16-,17-,19+/m0/s1
InChIKeyXPWHCGPNQDOBFE-VIZIXFSOSA-N
XLogP4.54
TPSA48.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

[(E)-2-(3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl)oxy-3-(trifluoromethyl)dec-4-enyl] 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10818223
[(E,3S)-14-methyldocos-4-en-1-yn-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10697920
[(E,2R,3S)-2-[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]amino]-3-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyoctadec-4-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100982531
[(2R)-1,1,1-trifluorooctan-2-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102428011
butan-2-yl (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 13395967
[(3R,4S)-3-methyldec-1-en-4-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 162538357
(5S,8R)-5,8-bis[[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy]dodec-6-ynoic acid
CID 24800546
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
[(1S,2S)-2-[[(5Z,8Z,11Z,14Z)-icosa-5,8,11,14-tetraenoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637867
ethyl (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 156904560
[(3R,4E,23Z)-11-methylhexacosa-4,23-dien-1,25-diyn-3-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10841285
[(E,5S)-7-phenyl-5-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxyhept-3-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 46915248

Frequently Asked Questions

What is the IUPAC name of [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 10715166) is [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is CCCC/C=C/[C@H](OC(=O)[C@](OC)(c1ccccc1)C(F)(F)F)[C@H]1O[C@H]1C.
What is the InChIKey of [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is XPWHCGPNQDOBFE-VIZIXFSOSA-N. The full InChI is InChI=1S/C20H25F3O4/c1-4-5-6-10-13-16(17-14(2)26-17)27-18(24)19(25-3,20(21,22)23)15-11-8-7-9-12-15/h7-14,16-17H,4-6H2,1-3H3/b13-10+/t14-,16-,17-,19+/m0/s1.
What are the key properties of [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 386.41 g/mol, XLogP of 4.54, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(E,1S)-1-[(2S,3S)-3-methyloxiran-2-yl]hept-2-enyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 10715166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).