(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

C13H17NO3 — CID 171186433

IUPAC(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCc1ccc(O)c([C@@H]2NC(=O)OCC2(C)C)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-10(15)9(6-8)11-13(2,3)7-17-12(16)14-11/h4-6,11,15H,7H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyPRHUSIQCIUUULG-NSHDSACASA-N
MW235.28 g/mol
LogP2.51
Rot. Bonds1

About (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one

(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171186433) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171186433
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCc1ccc(O)c([C@@H]2NC(=O)OCC2(C)C)c1
InChIInChI=1S/C13H17NO3/c1-8-4-5-10(15)9(6-8)11-13(2,3)7-17-12(16)14-11/h4-6,11,15H,7H2,1-3H3,(H,14,16)/t11-/m0/s1
InChIKeyPRHUSIQCIUUULG-NSHDSACASA-N
XLogP2.51
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171186433) is (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is Cc1ccc(O)c([C@@H]2NC(=O)OCC2(C)C)c1.
What is the InChIKey of (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is PRHUSIQCIUUULG-NSHDSACASA-N. The full InChI is InChI=1S/C13H17NO3/c1-8-4-5-10(15)9(6-8)11-13(2,3)7-17-12(16)14-11/h4-6,11,15H,7H2,1-3H3,(H,14,16)/t11-/m0/s1.
What are the key properties of (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 235.28 g/mol, XLogP of 2.51, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2-hydroxy-5-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171186433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).