[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate

C26H34N2O9Si — CID 58999760

IUPAC[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C#N)(OC(=O)OC)C=C[C@]12CC(=O)N2OCc1ccccc1
InChIInChI=1S/C26H34N2O9Si/c1-24(2,3)38(6,7)37-21-20(35-22(30)32-4)25(13-14-26(21,17-27)36-23(31)33-5)15-19(29)28(25)34-16-18-11-9-8-10-12-18/h8-14,20-21H,15-16H2,1-7H3/t20-,21+,25+,26-/m1/s1
InChIKeyHSJRLJWCXCXYMU-YGKRLXNZSA-N
MW546.65 g/mol
LogP4.25
Rot. Bonds7

About [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate

[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate (PubChem CID 58999760) has the molecular formula C26H34N2O9Si and a molecular weight of 546.65 g/mol. Its IUPAC name is [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate.

Molecular Properties

Compound Name[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate
PubChem CID58999760
Molecular FormulaC26H34N2O9Si
Molecular Weight546.65 g/mol
Exact Mass546.20
IUPAC Name[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate
SMILESCOC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C#N)(OC(=O)OC)C=C[C@]12CC(=O)N2OCc1ccccc1
InChIInChI=1S/C26H34N2O9Si/c1-24(2,3)38(6,7)37-21-20(35-22(30)32-4)25(13-14-26(21,17-27)36-23(31)33-5)15-19(29)28(25)34-16-18-11-9-8-10-12-18/h8-14,20-21H,15-16H2,1-7H3/t20-,21+,25+,26-/m1/s1
InChIKeyHSJRLJWCXCXYMU-YGKRLXNZSA-N
XLogP4.25
TPSA133.62 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.65
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate?
The IUPAC name of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate (CID 58999760) is [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate.
What is the SMILES notation for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate?
The canonical SMILES for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate is COC(=O)O[C@@H]1[C@H](O[Si](C)(C)C(C)(C)C)[C@@](C#N)(OC(=O)OC)C=C[C@]12CC(=O)N2OCc1ccccc1.
What is the InChIKey of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate?
The InChIKey is HSJRLJWCXCXYMU-YGKRLXNZSA-N. The full InChI is InChI=1S/C26H34N2O9Si/c1-24(2,3)38(6,7)37-21-20(35-22(30)32-4)25(13-14-26(21,17-27)36-23(31)33-5)15-19(29)28(25)34-16-18-11-9-8-10-12-18/h8-14,20-21H,15-16H2,1-7H3/t20-,21+,25+,26-/m1/s1.
What are the key properties of [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate?
[(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate has a molecular weight of 546.65 g/mol, XLogP of 4.25, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-7-cyano-5-methoxycarbonyloxy-2-oxo-1-phenylmethoxy-1-azaspiro[3.5]non-8-en-7-yl] methyl carbonate is sourced from PubChem (CID 58999760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).