methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate

C36H46O4Si — CID 67796464

IUPACmethyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C36H46O4Si/c1-36(2,3)41(29-20-12-8-13-21-29,30-22-14-9-15-23-30)40-27-33-31(24-16-5-6-17-25-35(38)39-4)34(37)26-32(33)28-18-10-7-11-19-28/h5,7-16,18-23,31-34,37H,6,17,24-27H2,1-4H3/b16-5-/t31-,32?,33-,34-/m0/s1
InChIKeyYRAJGDPPPHAQQA-UORBLWLMSA-N
MW570.85 g/mol
LogP6.63
Rot. Bonds12

About methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate

methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate (PubChem CID 67796464) has the molecular formula C36H46O4Si and a molecular weight of 570.85 g/mol. Its IUPAC name is methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate.

Molecular Properties

Compound Namemethyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
PubChem CID67796464
Molecular FormulaC36H46O4Si
Molecular Weight570.85 g/mol
Exact Mass570.32
IUPAC Namemethyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
SMILESCOC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2ccccc2)C[C@@H]1O
InChIInChI=1S/C36H46O4Si/c1-36(2,3)41(29-20-12-8-13-21-29,30-22-14-9-15-23-30)40-27-33-31(24-16-5-6-17-25-35(38)39-4)34(37)26-32(33)28-18-10-7-11-19-28/h5,7-16,18-23,31-34,37H,6,17,24-27H2,1-4H3/b16-5-/t31-,32?,33-,34-/m0/s1
InChIKeyYRAJGDPPPHAQQA-UORBLWLMSA-N
XLogP6.63
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.85
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[(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 (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
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
methyl (Z)-7-[(5S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]cyclopenten-1-yl]hept-5-enoate
CID 67796297
methyl (E)-7-[2-(benzylcarbamoyloxymethyl)-3,5-dihydroxycyclopentyl]hept-5-enoate
CID 22613238
methyl (E)-7-[tert-butyl(diphenyl)silyl]oxyhept-6-enoate
CID 101065949
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
CID 101122663
methyl (5E,9E)-10-[3-[(E)-8-[tert-butyl(diphenyl)silyl]oxyoct-2-enyl]oxiran-2-yl]-8-hydroxydeca-5,9-dienoate
CID 100982637
methyl 7-[(2S,3R,5S)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-hydroxy-3-(oxan-2-yloxy)cyclopentyl]hept-5-enoate
CID 91340586
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603
methyl (Z)-7-[(1R,2R,3R,5S)-3-amino-5-hydroxy-2-(5-phenylpentyl)cyclopentyl]hept-5-enoate
CID 90434779
methyl (Z)-7-[3,5-dihydroxy-2-[(E)-2-[2-(2-phenylethyl)-1,3-dioxolan-2-yl]ethenyl]cyclopentyl]hept-5-enoate
CID 164511264

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate?
The IUPAC name of methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate (CID 67796464) is methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate.
What is the SMILES notation for methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate?
The canonical SMILES for methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate is COC(=O)CCC/C=C\C[C@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C(c2ccccc2)C[C@@H]1O.
What is the InChIKey of methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate?
The InChIKey is YRAJGDPPPHAQQA-UORBLWLMSA-N. The full InChI is InChI=1S/C36H46O4Si/c1-36(2,3)41(29-20-12-8-13-21-29,30-22-14-9-15-23-30)40-27-33-31(24-16-5-6-17-25-35(38)39-4)34(37)26-32(33)28-18-10-7-11-19-28/h5,7-16,18-23,31-34,37H,6,17,24-27H2,1-4H3/b16-5-/t31-,32?,33-,34-/m0/s1.
What are the key properties of methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate?
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate has a molecular weight of 570.85 g/mol, XLogP of 6.63, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate is sourced from PubChem (CID 67796464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).