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

C25H40N2O5Si3 — CID 58999770

IUPAC(4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
SMILESC[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](C#N)(O[Si](C)(C)C)C=C[C@]12CC(=O)N2OCc1ccccc1
InChIInChI=1S/C25H40N2O5Si3/c1-33(2,3)30-22-23(31-34(4,5)6)25(19-26,32-35(7,8)9)16-15-24(22)17-21(28)27(24)29-18-20-13-11-10-12-14-20/h10-16,22-23H,17-18H2,1-9H3/t22-,23+,24+,25-/m1/s1
InChIKeySCSKNPHSTVLRCN-WSOYEBOPSA-N
MW532.86 g/mol
LogP5.21
Rot. Bonds9

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

(4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (PubChem CID 58999770) has the molecular formula C25H40N2O5Si3 and a molecular weight of 532.86 g/mol. Its IUPAC name is (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.

Molecular Properties

Compound Name(4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
PubChem CID58999770
Molecular FormulaC25H40N2O5Si3
Molecular Weight532.86 g/mol
Exact Mass532.22
IUPAC Name(4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile
SMILESC[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](C#N)(O[Si](C)(C)C)C=C[C@]12CC(=O)N2OCc1ccccc1
InChIInChI=1S/C25H40N2O5Si3/c1-33(2,3)30-22-23(31-34(4,5)6)25(19-26,32-35(7,8)9)16-15-24(22)17-21(28)27(24)29-18-20-13-11-10-12-14-20/h10-16,22-23H,17-18H2,1-9H3/t22-,23+,24+,25-/m1/s1
InChIKeySCSKNPHSTVLRCN-WSOYEBOPSA-N
XLogP5.21
TPSA81.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.86
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The IUPAC name of (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile (CID 58999770) is (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile.
What is the SMILES notation for (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The canonical SMILES for (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is C[Si](C)(C)O[C@@H]1[C@H](O[Si](C)(C)C)[C@@](C#N)(O[Si](C)(C)C)C=C[C@]12CC(=O)N2OCc1ccccc1.
What is the InChIKey of (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
The InChIKey is SCSKNPHSTVLRCN-WSOYEBOPSA-N. The full InChI is InChI=1S/C25H40N2O5Si3/c1-33(2,3)30-22-23(31-34(4,5)6)25(19-26,32-35(7,8)9)16-15-24(22)17-21(28)27(24)29-18-20-13-11-10-12-14-20/h10-16,22-23H,17-18H2,1-9H3/t22-,23+,24+,25-/m1/s1.
What are the key properties of (4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile?
(4R,5S,6S,7R)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile has a molecular weight of 532.86 g/mol, XLogP of 5.21, 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)-2-oxo-1-phenylmethoxy-5,6,7-tris(trimethylsilyloxy)-1-azaspiro[3.5]non-8-ene-7-carbonitrile is sourced from PubChem (CID 58999770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).