propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate

C26H37F3O6 — CID 44564015

IUPACpropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H37F3O6/c1-17(2)35-24(33)11-6-4-3-5-10-21-22(31)15-23(32)25(21)34-16-20(30)13-12-18-8-7-9-19(14-18)26(27,28)29/h3,5,7-9,14,17,20-23,25,30-32H,4,6,10-13,15-16H2,1-2H3/b5-3-/t20-,21-,22-,23+,25+/m0/s1
InChIKeyFACHBSUUXPJAEC-ICJQVQNVSA-N
MW502.57 g/mol
LogP4.19
Rot. Bonds13

About propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate

propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate (PubChem CID 44564015) has the molecular formula C26H37F3O6 and a molecular weight of 502.57 g/mol. Its IUPAC name is propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namepropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate
PubChem CID44564015
Molecular FormulaC26H37F3O6
Molecular Weight502.57 g/mol
Exact Mass502.25
IUPAC Namepropan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate
SMILESCC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O
InChIInChI=1S/C26H37F3O6/c1-17(2)35-24(33)11-6-4-3-5-10-21-22(31)15-23(32)25(21)34-16-20(30)13-12-18-8-7-9-19(14-18)26(27,28)29/h3,5,7-9,14,17,20-23,25,30-32H,4,6,10-13,15-16H2,1-2H3/b5-3-/t20-,21-,22-,23+,25+/m0/s1
InChIKeyFACHBSUUXPJAEC-ICJQVQNVSA-N
XLogP4.19
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.57
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate?
The IUPAC name of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate (CID 44564015) is propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate.
What is the SMILES notation for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate?
The canonical SMILES for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate is CC(C)OC(=O)CCC/C=C\C[C@@H]1[C@@H](OC[C@@H](O)CCc2cccc(C(F)(F)F)c2)[C@H](O)C[C@@H]1O.
What is the InChIKey of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate?
The InChIKey is FACHBSUUXPJAEC-ICJQVQNVSA-N. The full InChI is InChI=1S/C26H37F3O6/c1-17(2)35-24(33)11-6-4-3-5-10-21-22(31)15-23(32)25(21)34-16-20(30)13-12-18-8-7-9-19(14-18)26(27,28)29/h3,5,7-9,14,17,20-23,25,30-32H,4,6,10-13,15-16H2,1-2H3/b5-3-/t20-,21-,22-,23+,25+/m0/s1.
What are the key properties of propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate?
propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate has a molecular weight of 502.57 g/mol, XLogP of 4.19, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (Z)-7-[(1S,2R,3R,5S)-3,5-dihydroxy-2-[(2S)-2-hydroxy-4-[3-(trifluoromethyl)phenyl]butoxy]cyclopentyl]hept-5-enoate is sourced from PubChem (CID 44564015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).