benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate

C53H63NO5Si2 — CID 101153980

IUPACbenzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESCC(C)(C)[Si](OCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H63NO5Si2/c1-51(2,3)60(45-26-14-8-15-27-45,46-28-16-9-17-29-46)58-40-43-34-36-53(35-22-23-37-54(49(53)55)50(56)57-39-42-24-12-7-13-25-42)44(38-43)41-59-61(52(4,5)6,47-30-18-10-19-31-47)48-32-20-11-21-33-48/h7-21,24-33,38,44H,22-23,34-37,39-41H2,1-6H3/t44?,53-/m0/s1
InChIKeyFVTSTTGGUHKDIS-GJPCSKAESA-N
MW850.26 g/mol
LogP9.81
Rot. Bonds12

About benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate

benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (PubChem CID 101153980) has the molecular formula C53H63NO5Si2 and a molecular weight of 850.26 g/mol. Its IUPAC name is benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
PubChem CID101153980
Molecular FormulaC53H63NO5Si2
Molecular Weight850.26 g/mol
Exact Mass849.42
IUPAC Namebenzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESCC(C)(C)[Si](OCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C53H63NO5Si2/c1-51(2,3)60(45-26-14-8-15-27-45,46-28-16-9-17-29-46)58-40-43-34-36-53(35-22-23-37-54(49(53)55)50(56)57-39-42-24-12-7-13-25-42)44(38-43)41-59-61(52(4,5)6,47-30-18-10-19-31-47)48-32-20-11-21-33-48/h7-21,24-33,38,44H,22-23,34-37,39-41H2,1-6H3/t44?,53-/m0/s1
InChIKeyFVTSTTGGUHKDIS-GJPCSKAESA-N
XLogP9.81
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.26
LogP ≤ 59.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The IUPAC name of benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (CID 101153980) is benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is CC(C)(C)[Si](OCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1)(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The InChIKey is FVTSTTGGUHKDIS-GJPCSKAESA-N. The full InChI is InChI=1S/C53H63NO5Si2/c1-51(2,3)60(45-26-14-8-15-27-45,46-28-16-9-17-29-46)58-40-43-34-36-53(35-22-23-37-54(49(53)55)50(56)57-39-42-24-12-7-13-25-42)44(38-43)41-59-61(52(4,5)6,47-30-18-10-19-31-47)48-32-20-11-21-33-48/h7-21,24-33,38,44H,22-23,34-37,39-41H2,1-6H3/t44?,53-/m0/s1.
What are the key properties of benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate has a molecular weight of 850.26 g/mol, XLogP of 9.81, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-3,5-bis[[tert-butyl(diphenyl)silyl]oxymethyl]-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is sourced from PubChem (CID 101153980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).