(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C13H18ClNO4 — CID 171187768

IUPAC(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@H]2NC(=O)OCC2(C)C)c(O)c1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-13(2)7-18-12(16)14-11(13)9-5-4-8(17-3)6-10(9)15;/h4-6,11,15H,7H2,1-3H3,(H,14,16);1H/t11-;/m1./s1
InChIKeyNDDCVXSEHCYLML-RFVHGSKJSA-N
MW287.74 g/mol
LogP2.63
Rot. Bonds2

About (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187768) has the molecular formula C13H18ClNO4 and a molecular weight of 287.74 g/mol. Its IUPAC name is (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187768
Molecular FormulaC13H18ClNO4
Molecular Weight287.74 g/mol
Exact Mass287.09
IUPAC Name(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1ccc([C@H]2NC(=O)OCC2(C)C)c(O)c1.Cl
InChIInChI=1S/C13H17NO4.ClH/c1-13(2)7-18-12(16)14-11(13)9-5-4-8(17-3)6-10(9)15;/h4-6,11,15H,7H2,1-3H3,(H,14,16);1H/t11-;/m1./s1
InChIKeyNDDCVXSEHCYLML-RFVHGSKJSA-N
XLogP2.63
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.74
LogP ≤ 52.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171187768) is (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1ccc([C@H]2NC(=O)OCC2(C)C)c(O)c1.Cl.
What is the InChIKey of (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is NDDCVXSEHCYLML-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H17NO4.ClH/c1-13(2)7-18-12(16)14-11(13)9-5-4-8(17-3)6-10(9)15;/h4-6,11,15H,7H2,1-3H3,(H,14,16);1H/t11-;/m1./s1.
What are the key properties of (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 287.74 g/mol, XLogP of 2.63, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).