[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

C22H25F3O5 — CID 53467426

IUPAC[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C/C=C(\C)CC[C@@H]1C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC(=O)O1
InChIInChI=1S/C22H25F3O5/c1-4-8-15(2)11-12-17-13-18(14-19(26)29-17)30-20(27)21(28-3,22(23,24)25)16-9-6-5-7-10-16/h4-10,17-18H,1,11-14H2,2-3H3/b15-8+/t17-,18+,21+/m1/s1
InChIKeyKKJMEIYNPQYBOP-LHBGHSHUSA-N
MW426.43 g/mol
LogP4.62
Rot. Bonds8

About [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate

[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (PubChem CID 53467426) has the molecular formula C22H25F3O5 and a molecular weight of 426.43 g/mol. Its IUPAC name is [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.

Molecular Properties

Compound Name[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
PubChem CID53467426
Molecular FormulaC22H25F3O5
Molecular Weight426.43 g/mol
Exact Mass426.17
IUPAC Name[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
SMILESC=C/C=C(\C)CC[C@@H]1C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC(=O)O1
InChIInChI=1S/C22H25F3O5/c1-4-8-15(2)11-12-17-13-18(14-19(26)29-17)30-20(27)21(28-3,22(23,24)25)16-9-6-5-7-10-16/h4-10,17-18H,1,11-14H2,2-3H3/b15-8+/t17-,18+,21+/m1/s1
InChIKeyKKJMEIYNPQYBOP-LHBGHSHUSA-N
XLogP4.62
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.43
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate with MolForge

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Related Compounds

[(2S,4S,6S)-2-(4-hydroxyphenyl)-6-[2-(4-hydroxyphenyl)ethyl]oxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 71546477
[(4R,6S,12S)-12-methyl-2,5-dioxo-4-[(2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-oxacyclododec-6-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 11534843
[(1S)-2-methylidenecyclopropyl]methyl 3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10447502
[(1S,3S,5S)-3-heptadecyl-3,5-dihydroxycyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 101226327
[(2R,3S,4R)-2-[(1E)-buta-1,3-dienyl]-4-[(1E,3E)-penta-1,3-dienyl]oxolan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102322010
[(1S,2R)-2-[[(Z)-octadec-9-enoyl]amino]cyclopropyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 42637940
[3-(4-phenylphenoxy)cyclopentyl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69426783
[(1S,3S,5R,6R)-8-methyl-6-[(2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoyl]oxy-8-azabicyclo[3.2.1]octan-3-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 102304353
[(1S,3S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2-methylidenecyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 10507613
[(2S)-1-[(2R)-6-oxo-2,3-dihydropyran-2-yl]propan-2-yl] (2R)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 100956115
[3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 69423488
[(1S,3R)-3-(4-phenylphenoxy)cyclohexyl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate
CID 58822824

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The IUPAC name of [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate (CID 53467426) is [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate.
What is the SMILES notation for [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The canonical SMILES for [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is C=C/C=C(\C)CC[C@@H]1C[C@H](OC(=O)[C@@](OC)(c2ccccc2)C(F)(F)F)CC(=O)O1.
What is the InChIKey of [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
The InChIKey is KKJMEIYNPQYBOP-LHBGHSHUSA-N. The full InChI is InChI=1S/C22H25F3O5/c1-4-8-15(2)11-12-17-13-18(14-19(26)29-17)30-20(27)21(28-3,22(23,24)25)16-9-6-5-7-10-16/h4-10,17-18H,1,11-14H2,2-3H3/b15-8+/t17-,18+,21+/m1/s1.
What are the key properties of [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate?
[(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate has a molecular weight of 426.43 g/mol, XLogP of 4.62, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-2-[(3E)-3-methylhexa-3,5-dienyl]-6-oxooxan-4-yl] (2S)-3,3,3-trifluoro-2-methoxy-2-phenylpropanoate is sourced from PubChem (CID 53467426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).