2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid

C24H36O9SSi — CID 132553823

IUPAC2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid
SMILESCCOC(=O)OCC1=CC(CCC(C(=O)O)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1
InChIInChI=1S/C24H36O9SSi/c1-6-30-24(27)31-15-19-14-20(33-35(17(2)3,18(4)5)32-16-19)12-13-22(23(25)26)34(28,29)21-10-8-7-9-11-21/h7-11,14,17-18,20,22H,6,12-13,15-16H2,1-5H3,(H,25,26)
InChIKeyQCUHGNFOCKQKRU-UHFFFAOYSA-N
MW528.70 g/mol
LogP4.47
Rot. Bonds11

About 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid

2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid (PubChem CID 132553823) has the molecular formula C24H36O9SSi and a molecular weight of 528.70 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid
PubChem CID132553823
Molecular FormulaC24H36O9SSi
Molecular Weight528.70 g/mol
Exact Mass528.18
IUPAC Name2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid
SMILESCCOC(=O)OCC1=CC(CCC(C(=O)O)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1
InChIInChI=1S/C24H36O9SSi/c1-6-30-24(27)31-15-19-14-20(33-35(17(2)3,18(4)5)32-16-19)12-13-22(23(25)26)34(28,29)21-10-8-7-9-11-21/h7-11,14,17-18,20,22H,6,12-13,15-16H2,1-5H3,(H,25,26)
InChIKeyQCUHGNFOCKQKRU-UHFFFAOYSA-N
XLogP4.47
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.70
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid?
The IUPAC name of 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid (CID 132553823) is 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid.
What is the SMILES notation for 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid?
The canonical SMILES for 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid is CCOC(=O)OCC1=CC(CCC(C(=O)O)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1.
What is the InChIKey of 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid?
The InChIKey is QCUHGNFOCKQKRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36O9SSi/c1-6-30-24(27)31-15-19-14-20(33-35(17(2)3,18(4)5)32-16-19)12-13-22(23(25)26)34(28,29)21-10-8-7-9-11-21/h7-11,14,17-18,20,22H,6,12-13,15-16H2,1-5H3,(H,25,26).
What are the key properties of 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid?
2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid has a molecular weight of 528.70 g/mol, XLogP of 4.47, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-4-[6-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-4,7-dihydro-1,3,2-dioxasilepin-4-yl]butanoic acid is sourced from PubChem (CID 132553823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).