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

C25H33NO4 — CID 58109698

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

(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (PubChem CID 58109698) has the molecular formula C25H33NO4 and a molecular weight of 411.54 g/mol. Its IUPAC name is (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

Molecular Properties

• Compound Name: (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
• PubChem CID: 58109698
• Molecular Formula: C25H33NO4
• Molecular Weight: 411.54 g/mol
• Exact Mass: 411.24
• IUPAC Name: (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one
• SMILES: C[C@@H](c1ccc(CC(C)(C)O)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O
• InChI: InChI=1S/C25H33NO4/c1-19(21-12-10-20(11-13-21)18-24(2,3)29)26-16-15-25(14-7-17-27,30-23(26)28)22-8-5-4-6-9-22/h4-6,8-13,19,27,29H,7,14-18H2,1-3H3/t19-,25+/m0/s1
• InChIKey: AOHUCFUOVXHCLK-UQBPGWFLSA-N
• XLogP: 4.57
• TPSA: 70.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.54
LogP ≤ 5	4.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one (CID 58109698) is (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one.

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

The canonical SMILES for (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is C[C@@H](c1ccc(CC(C)(C)O)cc1)N1CC[C@](CCCO)(c2ccccc2)OC1=O.

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

The InChIKey is AOHUCFUOVXHCLK-UQBPGWFLSA-N. The full InChI is InChI=1S/C25H33NO4/c1-19(21-12-10-20(11-13-21)18-24(2,3)29)26-16-15-25(14-7-17-27,30-23(26)28)22-8-5-4-6-9-22/h4-6,8-13,19,27,29H,7,14-18H2,1-3H3/t19-,25+/m0/s1.

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

(6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one has a molecular weight of 411.54 g/mol, XLogP of 4.57, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-3-[(1S)-1-[4-(2-hydroxy-2-methylpropyl)phenyl]ethyl]-6-(3-hydroxypropyl)-6-phenyl-1,3-oxazinan-2-one is sourced from PubChem (CID 58109698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).