(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol

C30H48O7SSi — CID 67269588

IUPAC(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](O)[C@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H48O7SSi/c1-5-39(6-2,7-3)37-28-19-27(31)25(26(28)20-38(32,33)24-15-11-10-12-16-24)17-13-8-9-14-18-30-34-21-29(4,22-35-30)23-36-30/h8,10-13,15-16,25-28,31H,5-7,9,14,17-23H2,1-4H3/t25-,26-,27+,28-,29?,30?/m1/s1
InChIKeyGCGFDOHGWRKZHT-WNAFAPTJSA-N
MW580.86 g/mol
LogP5.70
Rot. Bonds14

About (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol

(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol (PubChem CID 67269588) has the molecular formula C30H48O7SSi and a molecular weight of 580.86 g/mol. Its IUPAC name is (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol.

Molecular Properties

Compound Name(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol
PubChem CID67269588
Molecular FormulaC30H48O7SSi
Molecular Weight580.86 g/mol
Exact Mass580.29
IUPAC Name(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol
SMILESCC[Si](CC)(CC)O[C@@H]1C[C@H](O)[C@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@H]1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C30H48O7SSi/c1-5-39(6-2,7-3)37-28-19-27(31)25(26(28)20-38(32,33)24-15-11-10-12-16-24)17-13-8-9-14-18-30-34-21-29(4,22-35-30)23-36-30/h8,10-13,15-16,25-28,31H,5-7,9,14,17-23H2,1-4H3/t25-,26-,27+,28-,29?,30?/m1/s1
InChIKeyGCGFDOHGWRKZHT-WNAFAPTJSA-N
XLogP5.70
TPSA91.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.86
LogP ≤ 55.70
H-Bond Donors ≤ 51
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 (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol?
The IUPAC name of (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol (CID 67269588) is (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol.
What is the SMILES notation for (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol?
The canonical SMILES for (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol is CC[Si](CC)(CC)O[C@@H]1C[C@H](O)[C@H](CC=CCCCC23OCC(C)(CO2)CO3)[C@H]1CS(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol?
The InChIKey is GCGFDOHGWRKZHT-WNAFAPTJSA-N. The full InChI is InChI=1S/C30H48O7SSi/c1-5-39(6-2,7-3)37-28-19-27(31)25(26(28)20-38(32,33)24-15-11-10-12-16-24)17-13-8-9-14-18-30-34-21-29(4,22-35-30)23-36-30/h8,10-13,15-16,25-28,31H,5-7,9,14,17-23H2,1-4H3/t25-,26-,27+,28-,29?,30?/m1/s1.
What are the key properties of (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol?
(1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol has a molecular weight of 580.86 g/mol, XLogP of 5.70, 14 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4R)-3-(benzenesulfonylmethyl)-2-[6-(4-methyl-2,6,7-trioxabicyclo[2.2.2]octan-1-yl)hex-2-enyl]-4-triethylsilyloxycyclopentan-1-ol is sourced from PubChem (CID 67269588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).