methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate

C37H47FO5Si — CID 14675064

IUPACmethyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C[C@@]1(CO)c1ccc(F)cc1
InChIInChI=1S/C37H47FO5Si/c1-36(2,3)44(30-15-9-7-10-16-30,31-17-11-8-12-18-31)43-26-32-33(19-13-5-6-14-20-35(41)42-4)37(27-39,25-34(32)40)28-21-23-29(38)24-22-28/h5,7-13,15-18,21-24,32-34,39-40H,6,14,19-20,25-27H2,1-4H3/b13-5-/t32-,33-,34-,37-/m1/s1
InChIKeyOGKYKMWYEOWLIB-BACYEOLFSA-N
MW618.86 g/mol
LogP5.92
Rot. Bonds13

About methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate

methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate (PubChem CID 14675064) has the molecular formula C37H47FO5Si and a molecular weight of 618.86 g/mol. Its IUPAC name is methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate
PubChem CID14675064
Molecular FormulaC37H47FO5Si
Molecular Weight618.86 g/mol
Exact Mass618.32
IUPAC Namemethyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C[C@@]1(CO)c1ccc(F)cc1
InChIInChI=1S/C37H47FO5Si/c1-36(2,3)44(30-15-9-7-10-16-30,31-17-11-8-12-18-31)43-26-32-33(19-13-5-6-14-20-35(41)42-4)37(27-39,25-34(32)40)28-21-23-29(38)24-22-28/h5,7-13,15-18,21-24,32-34,39-40H,6,14,19-20,25-27H2,1-4H3/b13-5-/t32-,33-,34-,37-/m1/s1
InChIKeyOGKYKMWYEOWLIB-BACYEOLFSA-N
XLogP5.92
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.86
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-7-[(1R,4S,5R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-phenyl-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 14674925
2-[(1S,2R,4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]ethyl benzoate
CID 57048518
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
methyl (Z)-4-[(1S,4R,5S,6R)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(4-fluorophenyl)-2-oxabicyclo[2.2.1]heptan-5-yl]but-2-enoate
CID 67857576
methyl (Z)-7-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopenten-1-yl]hept-5-enoate
CID 67796297
2-[5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-2-(hydroxymethyl)-4-(oxan-2-yloxy)cyclopentyl]acetic acid
CID 19745383
methyl (Z)-7-[(1S,4R,5S,6R)-4-(4-fluorophenyl)-6-(hydroxymethyl)-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67857625
[(1R,2S,3R,4R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-7-methoxy-7-oxohept-2-enyl]-4-(oxan-2-yloxy)cyclopentyl] benzoate
CID 67797043
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
CID 100982637
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
methyl (Z)-7-[(1S,4R,5S,6S)-4-(4-fluorophenyl)-6-[(1E,3S)-3-hydroxy-4,7-dimethylocta-1,6-dienyl]-2-oxabicyclo[2.2.1]heptan-5-yl]hept-5-enoate
CID 67869309

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate (CID 14675064) is methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@@H]1[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](O)C[C@@]1(CO)c1ccc(F)cc1.
What is the InChIKey of methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate?
The InChIKey is OGKYKMWYEOWLIB-BACYEOLFSA-N. The full InChI is InChI=1S/C37H47FO5Si/c1-36(2,3)44(30-15-9-7-10-16-30,31-17-11-8-12-18-31)43-26-32-33(19-13-5-6-14-20-35(41)42-4)37(27-39,25-34(32)40)28-21-23-29(38)24-22-28/h5,7-13,15-18,21-24,32-34,39-40H,6,14,19-20,25-27H2,1-4H3/b13-5-/t32-,33-,34-,37-/m1/s1.
What are the key properties of methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate has a molecular weight of 618.86 g/mol, XLogP of 5.92, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1R,2S,4R,5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-(4-fluorophenyl)-4-hydroxy-2-(hydroxymethyl)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 14675064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).