[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane

C52H88O8SSi3 — CID 12003394

IUPAC[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C52H88O8SSi3/c1-11-62(12-2,13-3)58-44(36-35-43-30-24-22-25-31-43)38-49(61(53,54)45-32-26-23-27-33-45)50-46(34-28-20-21-29-37-52-55-40-51(10,41-56-52)42-57-52)47(59-63(14-4,15-5)16-6)39-48(50)60-64(17-7,18-8)19-9/h20,22-28,30-33,44,46-50H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,50+,51?,52?/m0/s1
InChIKeyGFTSMPRWECOTKR-ATHACYBLSA-N
MW957.59 g/mol
LogP13.51
Rot. Bonds29

About [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane

[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane (PubChem CID 12003394) has the molecular formula C52H88O8SSi3 and a molecular weight of 957.59 g/mol. Its IUPAC name is [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane.

Molecular Properties

Compound Name[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane
PubChem CID12003394
Molecular FormulaC52H88O8SSi3
Molecular Weight957.59 g/mol
Exact Mass956.55
IUPAC Name[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C52H88O8SSi3/c1-11-62(12-2,13-3)58-44(36-35-43-30-24-22-25-31-43)38-49(61(53,54)45-32-26-23-27-33-45)50-46(34-28-20-21-29-37-52-55-40-51(10,41-56-52)42-57-52)47(59-63(14-4,15-5)16-6)39-48(50)60-64(17-7,18-8)19-9/h20,22-28,30-33,44,46-50H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,50+,51?,52?/m0/s1
InChIKeyGFTSMPRWECOTKR-ATHACYBLSA-N
XLogP13.51
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds29
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500957.59
LogP ≤ 513.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane?
The IUPAC name of [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane (CID 12003394) is [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane.
What is the SMILES notation for [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane?
The canonical SMILES for [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@@H](CCc1ccccc1)CC([C@@H]1[C@@H](C/C=C\CCCC23OCC(C)(CO2)CO3)[C@@H](O[Si](CC)(CC)CC)C[C@H]1O[Si](CC)(CC)CC)S(=O)(=O)c1ccccc1.
What is the InChIKey of [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane?
The InChIKey is GFTSMPRWECOTKR-ATHACYBLSA-N. The full InChI is InChI=1S/C52H88O8SSi3/c1-11-62(12-2,13-3)58-44(36-35-43-30-24-22-25-31-43)38-49(61(53,54)45-32-26-23-27-33-45)50-46(34-28-20-21-29-37-52-55-40-51(10,41-56-52)42-57-52)47(59-63(14-4,15-5)16-6)39-48(50)60-64(17-7,18-8)19-9/h20,22-28,30-33,44,46-50H,11-19,21,29,34-42H2,1-10H3/b28-20-/t44-,46-,47-,48+,49?,50+,51?,52?/m0/s1.
What are the key properties of [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane?
[(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane has a molecular weight of 957.59 g/mol, XLogP of 13.51, 29 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-(benzenesulfonyl)-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-3-yl]oxy-triethylsilane is sourced from PubChem (CID 12003394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).