propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate

C26H33F3O7 — CID 155669645

IUPACpropan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate
SMILESCC(C)OC(=O)CCCC1OC1C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H33F3O7/c1-15(2)35-25(33)8-4-7-23-24(36-23)12-20-19(21(31)13-22(20)32)10-9-17(30)14-34-18-6-3-5-16(11-18)26(27,28)29/h3,5-6,9-11,15,19-24,31-32H,4,7-8,12-14H2,1-2H3/b10-9+/t19-,20-,21-,22+,23?,24?/m1/s1
InChIKeyYUXYBLUWOMKBDO-SRKDRLBJSA-N
MW514.54 g/mol
LogP3.85
Rot. Bonds12

About propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate

propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate (PubChem CID 155669645) has the molecular formula C26H33F3O7 and a molecular weight of 514.54 g/mol. Its IUPAC name is propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate.

Molecular Properties

Compound Namepropan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate
PubChem CID155669645
Molecular FormulaC26H33F3O7
Molecular Weight514.54 g/mol
Exact Mass514.22
IUPAC Namepropan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate
SMILESCC(C)OC(=O)CCCC1OC1C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H33F3O7/c1-15(2)35-25(33)8-4-7-23-24(36-23)12-20-19(21(31)13-22(20)32)10-9-17(30)14-34-18-6-3-5-16(11-18)26(27,28)29/h3,5-6,9-11,15,19-24,31-32H,4,7-8,12-14H2,1-2H3/b10-9+/t19-,20-,21-,22+,23?,24?/m1/s1
InChIKeyYUXYBLUWOMKBDO-SRKDRLBJSA-N
XLogP3.85
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.54
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 170904956
propan-2-yl (Z)-7-[(1S,2S,3S,5R)-3,5-dihydroxy-2-[(E,3S)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 124869331
propan-2-yl 7-[(2R,3R,5S)-3,5-dihydroxy-2-[(3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 91424654
propan-2-yl 7-[3,5-dihydroxy-2-[3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 53394208
propan-2-yl (Z)-7-[(1R,2R)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 59938269
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 51371333
propan-2-yl 7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-hydroxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 131954630
propan-2-yl 7-[(1R,2R,3R,5S)-2-[(3S)-3-fluoro-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 91540078
propan-2-yl 4-[3-[[(1R,2R,3R)-3-hydroxy-2-[(2R)-3-[(1S)-1-hydroxy-2-[3-(trifluoromethyl)phenoxy]ethyl]oxiran-2-yl]-5-oxocyclopentyl]methyl]oxiran-2-yl]butanoate
CID 155669651
propan-2-yl 7-[3,5-dihydroxy-2-(3-oxo-4-phenoxybut-1-enyl)cyclopentyl]hept-5-enoate
CID 123715851
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-hydroxy-2-(hydroxymethyl)propanoyl]oxy-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 90107612
propan-2-yl (Z)-7-[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E,3R)-3-[3-[(2-propoxyacetyl)amino]propanoyloxy]-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]hept-5-enoate
CID 134463593

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate?
The IUPAC name of propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate (CID 155669645) is propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate.
What is the SMILES notation for propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate?
The canonical SMILES for propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate is CC(C)OC(=O)CCCC1OC1C[C@@H]1[C@@H](/C=C/C(=O)COc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate?
The InChIKey is YUXYBLUWOMKBDO-SRKDRLBJSA-N. The full InChI is InChI=1S/C26H33F3O7/c1-15(2)35-25(33)8-4-7-23-24(36-23)12-20-19(21(31)13-22(20)32)10-9-17(30)14-34-18-6-3-5-16(11-18)26(27,28)29/h3,5-6,9-11,15,19-24,31-32H,4,7-8,12-14H2,1-2H3/b10-9+/t19-,20-,21-,22+,23?,24?/m1/s1.
What are the key properties of propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate?
propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate has a molecular weight of 514.54 g/mol, XLogP of 3.85, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[3-[[(1R,2R,3R,5S)-3,5-dihydroxy-2-[(E)-3-oxo-4-[3-(trifluoromethyl)phenoxy]but-1-enyl]cyclopentyl]methyl]oxiran-2-yl]butanoate is sourced from PubChem (CID 155669645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).