[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate

C52H90O9SSi3 — CID 12003395

IUPAC[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C52H90O9SSi3/c1-11-63(12-2,13-3)59-44(37-36-43-30-24-22-25-31-43)38-49(62(56,57)45-32-26-23-27-33-45)51-46(34-28-20-21-29-35-50(55)58-42-52(10,40-53)41-54)47(60-64(14-4,15-5)16-6)39-48(51)61-65(17-7,18-8)19-9/h20,22-28,30-33,44,46-49,51,53-54H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,51+/m0/s1
InChIKeyVDWLASHJQAOFCX-RCAZUIBYSA-N
MW975.61 g/mol
LogP12.31
Rot. Bonds33

About [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate

[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate (PubChem CID 12003395) has the molecular formula C52H90O9SSi3 and a molecular weight of 975.61 g/mol. Its IUPAC name is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate.

Molecular Properties

Compound Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
PubChem CID12003395
Molecular FormulaC52H90O9SSi3
Molecular Weight975.61 g/mol
Exact Mass974.56
IUPAC Name[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C52H90O9SSi3/c1-11-63(12-2,13-3)59-44(37-36-43-30-24-22-25-31-43)38-49(62(56,57)45-32-26-23-27-33-45)51-46(34-28-20-21-29-35-50(55)58-42-52(10,40-53)41-54)47(60-64(14-4,15-5)16-6)39-48(51)61-65(17-7,18-8)19-9/h20,22-28,30-33,44,46-49,51,53-54H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,51+/m0/s1
InChIKeyVDWLASHJQAOFCX-RCAZUIBYSA-N
XLogP12.31
TPSA128.59 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds33
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.61
LogP ≤ 512.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate?
The IUPAC name of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate (CID 12003395) is [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate.
What is the SMILES notation for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate?
The canonical SMILES for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate is CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC(=O)OCC(C)(CO)CO)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate?
The InChIKey is VDWLASHJQAOFCX-RCAZUIBYSA-N. The full InChI is InChI=1S/C52H90O9SSi3/c1-11-63(12-2,13-3)59-44(37-36-43-30-24-22-25-31-43)38-49(62(56,57)45-32-26-23-27-33-45)51-46(34-28-20-21-29-35-50(55)58-42-52(10,40-53)41-54)47(60-64(14-4,15-5)16-6)39-48(51)61-65(17-7,18-8)19-9/h20,22-28,30-33,44,46-49,51,53-54H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,51+/m0/s1.
What are the key properties of [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate?
[3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate has a molecular weight of 975.61 g/mol, XLogP of 12.31, 33 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-2-(hydroxymethyl)-2-methylpropyl] (Z)-7-[(1R,2R,3R,5S)-2-[(3S)-1-(benzenesulfonyl)-5-phenyl-3-triethylsilyloxypentyl]-3,5-bis(triethylsilyloxy)cyclopentyl]hept-5-enoate is sourced from PubChem (CID 12003395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).