[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate

C44H52O5Si — CID 101122663

IUPAC[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
SMILESCCCCC/C=C\C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H52O5Si/c1-5-6-7-8-9-22-31-38-39(33-47-50(44(2,3)4,36-27-18-12-19-28-36)37-29-20-13-21-30-37)41(49-43(46)35-25-16-11-17-26-35)32-40(38)48-42(45)34-23-14-10-15-24-34/h9-30,38-41H,5-8,31-33H2,1-4H3/b22-9-/t38-,39+,40-,41+/m1/s1
InChIKeyKJSVVRQGDWAVSU-XMQOLOOZSA-N
MW688.98 g/mol
LogP9.18
Rot. Bonds15

About [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate

[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate (PubChem CID 101122663) has the molecular formula C44H52O5Si and a molecular weight of 688.98 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
PubChem CID101122663
Molecular FormulaC44H52O5Si
Molecular Weight688.98 g/mol
Exact Mass688.36
IUPAC Name[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate
SMILESCCCCC/C=C\C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C44H52O5Si/c1-5-6-7-8-9-22-31-38-39(33-47-50(44(2,3)4,36-27-18-12-19-28-36)37-29-20-13-21-30-37)41(49-43(46)35-25-16-11-17-26-35)32-40(38)48-42(45)34-23-14-10-15-24-34/h9-30,38-41H,5-8,31-33H2,1-4H3/b22-9-/t38-,39+,40-,41+/m1/s1
InChIKeyKJSVVRQGDWAVSU-XMQOLOOZSA-N
XLogP9.18
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.98
LogP ≤ 59.18
H-Bond Donors ≤ 50
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

[(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
2-[(1S,2S,3S,5R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]acetaldehyde
CID 11193027
[(2R,3S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxyoxolan-3-yl] benzoate
CID 171122774
tert-butyl-[(E)-heptadec-4-enoxy]-diphenylsilane
CID 11123858
[(1S,2R,4R)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-hydroxy-3-methylidenecyclopentyl] benzoate
CID 56651565
[(1R,2R,3R,4S)-4-benzoyloxy-3-(hydroxymethyl)-2-[(2Z,5Z,8Z)-undeca-2,5,8-trienyl]cyclopentyl] benzoate
CID 101060917
[(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-methoxyoxolan-3-yl] benzoate
CID 59157894
[(1R,2R,3aR,5S,6aS)-1-[(E,1R)-1-acetyloxyoct-2-enyl]-5-[tert-butyl(diphenyl)silyl]oxy-1,2,3,3a,4,5,6,6a-octahydropentalen-2-yl] benzoate
CID 10556244
methyl (Z)-7-[(1S,2R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-hydroxy-3-phenylcyclopentyl]hept-5-enoate
CID 67796464
tert-butyl-[(E)-dec-5-enoxy]-diphenylsilane
CID 11188599
tert-butyl-heptatriaconta-23,26-dienoxy-diphenylsilane
CID 69009078
methyl 3-[(1S,2S,3R,5S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3,5-bis(triethylsilyloxy)cyclopentyl]propanoate
CID 101235603

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate?
The IUPAC name of [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate (CID 101122663) is [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate.
What is the SMILES notation for [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate?
The canonical SMILES for [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate is CCCCC/C=C\C[C@@H]1[C@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OC(=O)c2ccccc2)C[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate?
The InChIKey is KJSVVRQGDWAVSU-XMQOLOOZSA-N. The full InChI is InChI=1S/C44H52O5Si/c1-5-6-7-8-9-22-31-38-39(33-47-50(44(2,3)4,36-27-18-12-19-28-36)37-29-20-13-21-30-37)41(49-43(46)35-25-16-11-17-26-35)32-40(38)48-42(45)34-23-14-10-15-24-34/h9-30,38-41H,5-8,31-33H2,1-4H3/b22-9-/t38-,39+,40-,41+/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate?
[(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate has a molecular weight of 688.98 g/mol, XLogP of 9.18, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-4-benzoyloxy-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(Z)-oct-2-enyl]cyclopentyl] benzoate is sourced from PubChem (CID 101122663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).