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

C37H45NO4Si — CID 101153982

IUPACbenzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1
InChIInChI=1S/C37H45NO4Si/c1-29-22-24-37(23-14-15-25-38(34(37)39)35(40)41-27-30-16-8-5-9-17-30)31(26-29)28-42-43(36(2,3)4,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,26,31H,14-15,22-25,27-28H2,1-4H3/t31?,37-/m0/s1
InChIKeyOUORAHBZCZQTDT-MSULZCIMSA-N
MW595.86 g/mol
LogP7.26
Rot. Bonds7

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

benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (PubChem CID 101153982) has the molecular formula C37H45NO4Si and a molecular weight of 595.86 g/mol. Its IUPAC name is benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.

Molecular Properties

Compound Namebenzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
PubChem CID101153982
Molecular FormulaC37H45NO4Si
Molecular Weight595.86 g/mol
Exact Mass595.31
IUPAC Namebenzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate
SMILESCC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1
InChIInChI=1S/C37H45NO4Si/c1-29-22-24-37(23-14-15-25-38(34(37)39)35(40)41-27-30-16-8-5-9-17-30)31(26-29)28-42-43(36(2,3)4,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,26,31H,14-15,22-25,27-28H2,1-4H3/t31?,37-/m0/s1
InChIKeyOUORAHBZCZQTDT-MSULZCIMSA-N
XLogP7.26
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.86
LogP ≤ 57.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The IUPAC name of benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate (CID 101153982) is benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate.
What is the SMILES notation for benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The canonical SMILES for benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is CC1=CC(CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@]2(CCCCN(C(=O)OCc3ccccc3)C2=O)CC1.
What is the InChIKey of benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
The InChIKey is OUORAHBZCZQTDT-MSULZCIMSA-N. The full InChI is InChI=1S/C37H45NO4Si/c1-29-22-24-37(23-14-15-25-38(34(37)39)35(40)41-27-30-16-8-5-9-17-30)31(26-29)28-42-43(36(2,3)4,32-18-10-6-11-19-32)33-20-12-7-13-21-33/h5-13,16-21,26,31H,14-15,22-25,27-28H2,1-4H3/t31?,37-/m0/s1.
What are the key properties of benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate?
benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate has a molecular weight of 595.86 g/mol, XLogP of 7.26, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (6S)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-methyl-7-oxo-8-azaspiro[5.6]dodec-3-ene-8-carboxylate is sourced from PubChem (CID 101153982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).