6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

C29H40NO4+ — CID 91342326

About 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one

6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (PubChem CID 91342326) has the molecular formula C29H40NO4+ and a molecular weight of 466.64 g/mol. Its IUPAC name is 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 91342326
• Molecular Formula: C29H40NO4+
• Molecular Weight: 466.64 g/mol
• Exact Mass: 466.30
• IUPAC Name: 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one
• SMILES: CC(c1ccc([CH+]C(C)(C)C(C)(C)O)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O
• InChI: InChI=1S/C29H40NO4/c1-21(23-15-13-22(14-16-23)19-26(2,3)28(6,7)33)30-18-17-29(34-25(30)31,20-27(4,5)32)24-11-9-8-10-12-24/h8-16,19,21,32-33H,17-18,20H2,1-7H3/q+1
• InChIKey: CAEQMTGJVVQCEQ-UHFFFAOYSA-N
• XLogP: 6.00
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.64
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The IUPAC name of 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one (CID 91342326) is 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one.

What is the SMILES notation for 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The canonical SMILES for 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is CC(c1ccc([CH+]C(C)(C)C(C)(C)O)cc1)N1CCC(CC(C)(C)O)(c2ccccc2)OC1=O.

What is the InChIKey of 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

The InChIKey is CAEQMTGJVVQCEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40NO4/c1-21(23-15-13-22(14-16-23)19-26(2,3)28(6,7)33)30-18-17-29(34-25(30)31,20-27(4,5)32)24-11-9-8-10-12-24/h8-16,19,21,32-33H,17-18,20H2,1-7H3/q+1.

What are the key properties of 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one?

6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 466.64 g/mol, XLogP of 6.00, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(3-hydroxy-2,2,3-trimethylbutyl)phenyl]ethyl]-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 91342326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).