[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane

C36H62O7SSi2 — CID 12003298

IUPAC[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C/C=C\CCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C36H62O7SSi2/c1-8-45(9-2,10-3)42-33-25-34(43-46(11-4,12-5)13-6)32(26-44(37,38)30-21-17-16-18-22-30)31(33)23-19-14-15-20-24-36-39-27-35(7,28-40-36)29-41-36/h14,16-19,21-22,31-34H,8-13,15,20,23-29H2,1-7H3/b19-14-/t31-,32-,33+,34-,35?,36?/m1/s1
InChIKeyFXUAOCJGSHZLLB-BYUORFCVSA-N
MW695.12 g/mol
LogP8.73
Rot. Bonds19

About [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane

[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane (PubChem CID 12003298) has the molecular formula C36H62O7SSi2 and a molecular weight of 695.12 g/mol. Its IUPAC name is [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane.

Molecular Properties

Compound Name[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane
PubChem CID12003298
Molecular FormulaC36H62O7SSi2
Molecular Weight695.12 g/mol
Exact Mass694.38
IUPAC Name[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane
SMILESCC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C/C=C\CCCC12OCC(C)(CO1)CO2
InChIInChI=1S/C36H62O7SSi2/c1-8-45(9-2,10-3)42-33-25-34(43-46(11-4,12-5)13-6)32(26-44(37,38)30-21-17-16-18-22-30)31(33)23-19-14-15-20-24-36-39-27-35(7,28-40-36)29-41-36/h14,16-19,21-22,31-34H,8-13,15,20,23-29H2,1-7H3/b19-14-/t31-,32-,33+,34-,35?,36?/m1/s1
InChIKeyFXUAOCJGSHZLLB-BYUORFCVSA-N
XLogP8.73
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.12
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane?
The IUPAC name of [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane (CID 12003298) is [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane.
What is the SMILES notation for [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane?
The canonical SMILES for [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane is CC[Si](CC)(CC)O[C@H]1C[C@@H](O[Si](CC)(CC)CC)[C@H](CS(=O)(=O)c2ccccc2)[C@H]1C/C=C\CCCC12OCC(C)(CO1)CO2.
What is the InChIKey of [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane?
The InChIKey is FXUAOCJGSHZLLB-BYUORFCVSA-N. The full InChI is InChI=1S/C36H62O7SSi2/c1-8-45(9-2,10-3)42-33-25-34(43-46(11-4,12-5)13-6)32(26-44(37,38)30-21-17-16-18-22-30)31(33)23-19-14-15-20-24-36-39-27-35(7,28-40-36)29-41-36/h14,16-19,21-22,31-34H,8-13,15,20,23-29H2,1-7H3/b19-14-/t31-,32-,33+,34-,35?,36?/m1/s1.
What are the key properties of [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane?
[(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane has a molecular weight of 695.12 g/mol, XLogP of 8.73, 19 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3R,4S)-2-(benzenesulfonylmethyl)-3-[(Z)-6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentyl]oxy-triethylsilane is sourced from PubChem (CID 12003298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).