(3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol

C52H88O9SSi3 — CID 71584617

About (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol

(3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol (PubChem CID 71584617) has the molecular formula C52H88O9SSi3 and a molecular weight of 973.59 g/mol. Its IUPAC name is (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol.

Molecular Properties

• Compound Name: (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol
• PubChem CID: 71584617
• Molecular Formula: C52H88O9SSi3
• Molecular Weight: 973.59 g/mol
• Exact Mass: 972.55
• IUPAC Name: (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol
• SMILES: CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](C(C(O)[C@H](CCc2ccccc2)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)[C@H]1C/C=C\CCCC12OCC(C)(CO1)CO2
• InChI: InChI=1S/C52H88O9SSi3/c1-13-64(14-2,15-3)60-45-37-46(61-65(16-4,17-5)18-6)47(43(45)33-27-19-20-28-36-52-56-38-51(10,39-57-52)40-58-52)49(62(54,55)42-31-25-22-26-32-42)48(53)44(59-63(11,12)50(7,8)9)35-34-41-29-23-21-24-30-41/h19,21-27,29-32,43-49,53H,13-18,20,28,33-40H2,1-12H3/b27-19-/t43-,44-,45-,46+,47+,48?,49?,51?,52?/m0/s1
• InChIKey: NLUWVJCTVWVZBD-ZVRBSXGQSA-N
• XLogP: 12.48
• TPSA: 109.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 26
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	973.59
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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'}

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol?

The IUPAC name of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol (CID 71584617) is (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol.

What is the SMILES notation for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol?

The canonical SMILES for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](C(C(O)[C@H](CCc2ccccc2)O[Si](C)(C)C(C)(C)C)S(=O)(=O)c2ccccc2)[C@H]1C/C=C\CCCC12OCC(C)(CO1)CO2.

What is the InChIKey of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol?

The InChIKey is NLUWVJCTVWVZBD-ZVRBSXGQSA-N. The full InChI is InChI=1S/C52H88O9SSi3/c1-13-64(14-2,15-3)60-45-37-46(61-65(16-4,17-5)18-6)47(43(45)33-27-19-20-28-36-52-56-38-51(10,39-57-52)40-58-52)49(62(54,55)42-31-25-22-26-32-42)48(53)44(59-63(11,12)50(7,8)9)35-34-41-29-23-21-24-30-41/h19,21-27,29-32,43-49,53H,13-18,20,28,33-40H2,1-12H3/b27-19-/t43-,44-,45-,46+,47+,48?,49?,51?,52?/m0/s1.

What are the key properties of (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol?

(3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol has a molecular weight of 973.59 g/mol, XLogP of 12.48, 26 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-1-(benzenesulfonyl)-3-[tert-butyl(dimethyl)silyl]oxy-1-[(1R,2R,3S,5R)-2-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-3,5-bis(triethylsilyloxy)cyclopentyl]-5-phenylpentan-2-ol is sourced from PubChem (CID 71584617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).