methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate

C25H38O9SSi — CID 53381243

IUPACmethyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate
SMILESCCOC(=O)OC/C1=C/C[C@@H](CC(C(=O)OC)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1
InChIInChI=1S/C25H38O9SSi/c1-7-31-25(27)32-16-20-13-14-21(34-36(18(2)3,19(4)5)33-17-20)15-23(24(26)30-6)35(28,29)22-11-9-8-10-12-22/h8-13,18-19,21,23H,7,14-17H2,1-6H3/b20-13-/t21-,23?/m0/s1
InChIKeyGOCIUJIKFMMHAT-POEIWHBSSA-N
MW542.72 g/mol
LogP4.56
Rot. Bonds10

About methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate

methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate (PubChem CID 53381243) has the molecular formula C25H38O9SSi and a molecular weight of 542.72 g/mol. Its IUPAC name is methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate
PubChem CID53381243
Molecular FormulaC25H38O9SSi
Molecular Weight542.72 g/mol
Exact Mass542.20
IUPAC Namemethyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate
SMILESCCOC(=O)OC/C1=C/C[C@@H](CC(C(=O)OC)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1
InChIInChI=1S/C25H38O9SSi/c1-7-31-25(27)32-16-20-13-14-21(34-36(18(2)3,19(4)5)33-17-20)15-23(24(26)30-6)35(28,29)22-11-9-8-10-12-22/h8-13,18-19,21,23H,7,14-17H2,1-6H3/b20-13-/t21-,23?/m0/s1
InChIKeyGOCIUJIKFMMHAT-POEIWHBSSA-N
XLogP4.56
TPSA114.43 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.72
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate?
The IUPAC name of methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate (CID 53381243) is methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate.
What is the SMILES notation for methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate?
The canonical SMILES for methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate is CCOC(=O)OC/C1=C/C[C@@H](CC(C(=O)OC)S(=O)(=O)c2ccccc2)O[Si](C(C)C)(C(C)C)OC1.
What is the InChIKey of methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate?
The InChIKey is GOCIUJIKFMMHAT-POEIWHBSSA-N. The full InChI is InChI=1S/C25H38O9SSi/c1-7-31-25(27)32-16-20-13-14-21(34-36(18(2)3,19(4)5)33-17-20)15-23(24(26)30-6)35(28,29)22-11-9-8-10-12-22/h8-13,18-19,21,23H,7,14-17H2,1-6H3/b20-13-/t21-,23?/m0/s1.
What are the key properties of methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate?
methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate has a molecular weight of 542.72 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(benzenesulfonyl)-3-[(4S,6Z)-7-(ethoxycarbonyloxymethyl)-2,2-di(propan-2-yl)-5,8-dihydro-4H-1,3,2-dioxasilocin-4-yl]propanoate is sourced from PubChem (CID 53381243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).