(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal

C30H33NO3 — CID 90804341

About (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal

(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal (PubChem CID 90804341) has the molecular formula C30H33NO3 and a molecular weight of 455.60 g/mol. Its IUPAC name is (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal.

Molecular Properties

• Compound Name: (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal
• PubChem CID: 90804341
• Molecular Formula: C30H33NO3
• Molecular Weight: 455.60 g/mol
• Exact Mass: 455.25
• IUPAC Name: (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal
• SMILES: CCCC(C=O)c1ccccc1.O=C1CC[C@H](c2ccccc2)C2OC[C@@H](c3ccccc3)N12
• InChI: InChI=1S/C19H19NO2.C11H14O/c21-18-12-11-16(14-7-3-1-4-8-14)19-20(18)17(13-22-19)15-9-5-2-6-10-15;1-2-6-11(9-12)10-7-4-3-5-8-10/h1-10,16-17,19H,11-13H2;3-5,7-9,11H,2,6H2,1H3/t16-,17+,19?;/m1./s1
• InChIKey: QRYIXNYIUYGQSV-UBSSOGJNSA-N
• XLogP: 6.26
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.60
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal?

The IUPAC name of (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal (CID 90804341) is (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal.

What is the SMILES notation for (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal?

The canonical SMILES for (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal is CCCC(C=O)c1ccccc1.O=C1CC[C@H](c2ccccc2)C2OC[C@@H](c3ccccc3)N12.

What is the InChIKey of (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal?

The InChIKey is QRYIXNYIUYGQSV-UBSSOGJNSA-N. The full InChI is InChI=1S/C19H19NO2.C11H14O/c21-18-12-11-16(14-7-3-1-4-8-14)19-20(18)17(13-22-19)15-9-5-2-6-10-15;1-2-6-11(9-12)10-7-4-3-5-8-10/h1-10,16-17,19H,11-13H2;3-5,7-9,11H,2,6H2,1H3/t16-,17+,19?;/m1./s1.

What are the key properties of (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal?

(3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal has a molecular weight of 455.60 g/mol, XLogP of 6.26, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,8R)-3,8-diphenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-5-one;2-phenylpentanal is sourced from PubChem (CID 90804341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).