(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile

C28H46N2O5Si3 — CID 58999758

About (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile

(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (PubChem CID 58999758) has the molecular formula C28H46N2O5Si3 and a molecular weight of 574.94 g/mol. Its IUPAC name is (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.

Molecular Properties

• Compound Name: (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
• PubChem CID: 58999758
• Molecular Formula: C28H46N2O5Si3
• Molecular Weight: 574.94 g/mol
• Exact Mass: 574.27
• IUPAC Name: (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
• SMILES: CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@]1(C#N)O[Si](C)(C)C)CC(=O)N2OCc1ccccc1
• InChI: InChI=1S/C28H46N2O5Si3/c1-26(2,3)38(10,11)34-25-24(33-36(4,5)6)27(17-18-28(25,21-29)35-37(7,8)9)19-23(31)30(27)32-20-22-15-13-12-14-16-22/h12-18,24-25H,19-20H2,1-11H3/t24-,25+,27+,28-/m1/s1
• InChIKey: CNLFHBCNJNALOP-JWNHKAHSSA-N
• XLogP: 6.38
• TPSA: 81.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.94
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?

The IUPAC name of (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (CID 58999758) is (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.

What is the SMILES notation for (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?

The canonical SMILES for (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[Si](C)(C)C)[C@]2(C=C[C@]1(C#N)O[Si](C)(C)C)CC(=O)N2OCc1ccccc1.

What is the InChIKey of (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?

The InChIKey is CNLFHBCNJNALOP-JWNHKAHSSA-N. The full InChI is InChI=1S/C28H46N2O5Si3/c1-26(2,3)38(10,11)34-25-24(33-36(4,5)6)27(17-18-28(25,21-29)35-37(7,8)9)19-23(31)30(27)32-20-22-15-13-12-14-16-22/h12-18,24-25H,19-20H2,1-11H3/t24-,25+,27+,28-/m1/s1.

What are the key properties of (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?

(4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile has a molecular weight of 574.94 g/mol, XLogP of 6.38, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,5S,6S,7R)-6-[tert-butyl(dimethyl)silyl]oxy-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is sourced from PubChem (CID 58999758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).