tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

C23H34O5Si — CID 10927915

IUPACtert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC1=CCC(C(=O)OC(C)(C)C)=CC(c2ccccc2)C1(OC)O[Si](C)(C)C
InChIInChI=1S/C23H34O5Si/c1-22(2,3)27-21(24)18-14-15-20(25-4)23(26-5,28-29(6,7)8)19(16-18)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3
InChIKeyNEDYUKQMCXRVFS-UHFFFAOYSA-N
MW418.61 g/mol
LogP5.17
Rot. Bonds6

About tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate

tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (PubChem CID 10927915) has the molecular formula C23H34O5Si and a molecular weight of 418.61 g/mol. Its IUPAC name is tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
PubChem CID10927915
Molecular FormulaC23H34O5Si
Molecular Weight418.61 g/mol
Exact Mass418.22
IUPAC Nametert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate
SMILESCOC1=CCC(C(=O)OC(C)(C)C)=CC(c2ccccc2)C1(OC)O[Si](C)(C)C
InChIInChI=1S/C23H34O5Si/c1-22(2,3)27-21(24)18-14-15-20(25-4)23(26-5,28-29(6,7)8)19(16-18)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3
InChIKeyNEDYUKQMCXRVFS-UHFFFAOYSA-N
XLogP5.17
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.61
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The IUPAC name of tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate (CID 10927915) is tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate.
What is the SMILES notation for tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The canonical SMILES for tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is COC1=CCC(C(=O)OC(C)(C)C)=CC(c2ccccc2)C1(OC)O[Si](C)(C)C.
What is the InChIKey of tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
The InChIKey is NEDYUKQMCXRVFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34O5Si/c1-22(2,3)27-21(24)18-14-15-20(25-4)23(26-5,28-29(6,7)8)19(16-18)17-12-10-9-11-13-17/h9-13,15-16,19H,14H2,1-8H3.
What are the key properties of tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate?
tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate has a molecular weight of 418.61 g/mol, XLogP of 5.17, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,5-dimethoxy-3-phenyl-4-trimethylsilyloxycyclohepta-1,5-diene-1-carboxylate is sourced from PubChem (CID 10927915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).