ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C21H30O5SSi — CID 134887766

IUPACethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(Sc2ccccc2)C(OC)(O[Si](C)(C)C)C(OC)=CC1
InChIInChI=1S/C21H30O5SSi/c1-7-25-20(22)16-13-14-18(23-2)21(24-3,26-28(4,5)6)19(15-16)27-17-11-9-8-10-12-17/h8-12,14-15,19H,7,13H2,1-6H3
InChIKeyCQBQPYILKHVWEF-UHFFFAOYSA-N
MW422.62 g/mol
LogP4.76
Rot. Bonds8

About ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 134887766) has the molecular formula C21H30O5SSi and a molecular weight of 422.62 g/mol. Its IUPAC name is ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nameethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID134887766
Molecular FormulaC21H30O5SSi
Molecular Weight422.62 g/mol
Exact Mass422.16
IUPAC Nameethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCCOC(=O)C1=CC(Sc2ccccc2)C(OC)(O[Si](C)(C)C)C(OC)=CC1
InChIInChI=1S/C21H30O5SSi/c1-7-25-20(22)16-13-14-18(23-2)21(24-3,26-28(4,5)6)19(15-16)27-17-11-9-8-10-12-17/h8-12,14-15,19H,7,13H2,1-6H3
InChIKeyCQBQPYILKHVWEF-UHFFFAOYSA-N
XLogP4.76
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.62
LogP ≤ 54.76
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'}

Analyze ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-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 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 134887766) is ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is CCOC(=O)C1=CC(Sc2ccccc2)C(OC)(O[Si](C)(C)C)C(OC)=CC1.
What is the InChIKey of ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is CQBQPYILKHVWEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30O5SSi/c1-7-25-20(22)16-13-14-18(23-2)21(24-3,26-28(4,5)6)19(15-16)27-17-11-9-8-10-12-17/h8-12,14-15,19H,7,13H2,1-6H3.
What are the key properties of ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 422.62 g/mol, XLogP of 4.76, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4,5-dimethoxy-3-phenylsulfanyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 134887766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).