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

C23H34N2O4Si2 — CID 59843886

IUPAC(4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
SMILESC[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
InChIInChI=1S/C23H34N2O4Si2/c1-18-21(28-30(2,3)4)22(13-14-23(18,17-24)29-31(5,6)7)15-20(26)25(22)27-16-19-11-9-8-10-12-19/h8-14,18,21H,15-16H2,1-7H3/t18-,21+,22-,23-/m0/s1
InChIKeyXHILUQZJZOZGGX-AWDZXFJFSA-N
MW458.71 g/mol
LogP4.63
Rot. Bonds7

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

(4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (PubChem CID 59843886) has the molecular formula C23H34N2O4Si2 and a molecular weight of 458.71 g/mol. Its IUPAC name is (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.

Molecular Properties

Compound Name(4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
PubChem CID59843886
Molecular FormulaC23H34N2O4Si2
Molecular Weight458.71 g/mol
Exact Mass458.21
IUPAC Name(4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
SMILESC[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
InChIInChI=1S/C23H34N2O4Si2/c1-18-21(28-30(2,3)4)22(13-14-23(18,17-24)29-31(5,6)7)15-20(26)25(22)27-16-19-11-9-8-10-12-19/h8-14,18,21H,15-16H2,1-7H3/t18-,21+,22-,23-/m0/s1
InChIKeyXHILUQZJZOZGGX-AWDZXFJFSA-N
XLogP4.63
TPSA71.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.71
LogP ≤ 54.63
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 (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The IUPAC name of (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (CID 59843886) is (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.
What is the SMILES notation for (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The canonical SMILES for (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is C[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,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The InChIKey is XHILUQZJZOZGGX-AWDZXFJFSA-N. The full InChI is InChI=1S/C23H34N2O4Si2/c1-18-21(28-30(2,3)4)22(13-14-23(18,17-24)29-31(5,6)7)15-20(26)25(22)27-16-19-11-9-8-10-12-19/h8-14,18,21H,15-16H2,1-7H3/t18-,21+,22-,23-/m0/s1.
What are the key properties of (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
(4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile has a molecular weight of 458.71 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6S,7R)-6-methyl-2-oxo-1-phenylmethoxy-5,7-bis(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is sourced from PubChem (CID 59843886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).