ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate

C20H28O6SSi — CID 15093064

IUPACethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(S(=O)(=O)c2ccccc2)CC=CC1(OC)O[Si](C)(C)C
InChIInChI=1S/C20H28O6SSi/c1-6-25-19(21)18-15-17(27(22,23)16-11-8-7-9-12-16)13-10-14-20(18,24-2)26-28(3,4)5/h7-12,14-15,18H,6,13H2,1-5H3
InChIKeyWPOACUQDSOCQGV-UHFFFAOYSA-N
MW424.59 g/mol
LogP3.68
Rot. Bonds7

About ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate

ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate (PubChem CID 15093064) has the molecular formula C20H28O6SSi and a molecular weight of 424.59 g/mol. Its IUPAC name is ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate
PubChem CID15093064
Molecular FormulaC20H28O6SSi
Molecular Weight424.59 g/mol
Exact Mass424.14
IUPAC Nameethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate
SMILESCCOC(=O)C1C=C(S(=O)(=O)c2ccccc2)CC=CC1(OC)O[Si](C)(C)C
InChIInChI=1S/C20H28O6SSi/c1-6-25-19(21)18-15-17(27(22,23)16-11-8-7-9-12-16)13-10-14-20(18,24-2)26-28(3,4)5/h7-12,14-15,18H,6,13H2,1-5H3
InChIKeyWPOACUQDSOCQGV-UHFFFAOYSA-N
XLogP3.68
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate?
The IUPAC name of ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate (CID 15093064) is ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate?
The canonical SMILES for ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate is CCOC(=O)C1C=C(S(=O)(=O)c2ccccc2)CC=CC1(OC)O[Si](C)(C)C.
What is the InChIKey of ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate?
The InChIKey is WPOACUQDSOCQGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28O6SSi/c1-6-25-19(21)18-15-17(27(22,23)16-11-8-7-9-12-16)13-10-14-20(18,24-2)26-28(3,4)5/h7-12,14-15,18H,6,13H2,1-5H3.
What are the key properties of ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate?
ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate has a molecular weight of 424.59 g/mol, XLogP of 3.68, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(benzenesulfonyl)-7-methoxy-7-trimethylsilyloxycyclohepta-2,5-diene-1-carboxylate is sourced from PubChem (CID 15093064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).