4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C20H30O5SSi — CID 67269450

IUPAC4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)OC1CC2OC(=O)CC2C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-19H,4-6,12-14H2,1-3H3
InChIKeyQYHKDKAPIUKGHM-UHFFFAOYSA-N
MW410.61 g/mol
LogP3.80
Rot. Bonds8

About 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 67269450) has the molecular formula C20H30O5SSi and a molecular weight of 410.61 g/mol. Its IUPAC name is 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID67269450
Molecular FormulaC20H30O5SSi
Molecular Weight410.61 g/mol
Exact Mass410.16
IUPAC Name4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESCC[Si](CC)(CC)OC1CC2OC(=O)CC2C1CS(=O)(=O)c1ccccc1
InChIInChI=1S/C20H30O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-19H,4-6,12-14H2,1-3H3
InChIKeyQYHKDKAPIUKGHM-UHFFFAOYSA-N
XLogP3.80
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.61
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 67269450) is 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is CC[Si](CC)(CC)OC1CC2OC(=O)CC2C1CS(=O)(=O)c1ccccc1.
What is the InChIKey of 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is QYHKDKAPIUKGHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O5SSi/c1-4-27(5-2,6-3)25-19-13-18-16(12-20(21)24-18)17(19)14-26(22,23)15-10-8-7-9-11-15/h7-11,16-19H,4-6,12-14H2,1-3H3.
What are the key properties of 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 410.61 g/mol, XLogP of 3.80, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonylmethyl)-5-triethylsilyloxy-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 67269450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).