(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

C12H14Cl3NO3 — CID 171188572

IUPAC(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(O)cc(Cl)cc1Cl.Cl
InChIInChI=1S/C12H13Cl2NO3.ClH/c1-12(2)5-18-11(17)15-10(12)9-7(14)3-6(13)4-8(9)16;/h3-4,10,16H,5H2,1-2H3,(H,15,17);1H/t10-;/m1./s1
InChIKeyAASZPANCPHFWET-HNCPQSOCSA-N
MW326.61 g/mol
LogP3.93
Rot. Bonds1

About (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride

(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188572) has the molecular formula C12H14Cl3NO3 and a molecular weight of 326.61 g/mol. Its IUPAC name is (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188572
Molecular FormulaC12H14Cl3NO3
Molecular Weight326.61 g/mol
Exact Mass325.00
IUPAC Name(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@@H]1c1c(O)cc(Cl)cc1Cl.Cl
InChIInChI=1S/C12H13Cl2NO3.ClH/c1-12(2)5-18-11(17)15-10(12)9-7(14)3-6(13)4-8(9)16;/h3-4,10,16H,5H2,1-2H3,(H,15,17);1H/t10-;/m1./s1
InChIKeyAASZPANCPHFWET-HNCPQSOCSA-N
XLogP3.93
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.61
LogP ≤ 53.93
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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Related Compounds

(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171187522
(4S)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188592
(4R)-4-(4-chloro-2,6-difluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187087
(4S)-4-(2,6-dichlorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187548
(4R)-4-(2,3-dichloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187441
(4R)-4-(5-chloro-2-hydroxy-3-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187385
(4S)-4-(2-chloro-6-fluorophenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187712
(4S)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171188455
(4R)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171187073
(4R)-5,5-dimethyl-4-(2,4,6-trimethylphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171188148
(4R)-4-(4-hydroxy-2,6-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186447
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188572) is (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@@H]1c1c(O)cc(Cl)cc1Cl.Cl.
What is the InChIKey of (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is AASZPANCPHFWET-HNCPQSOCSA-N. The full InChI is InChI=1S/C12H13Cl2NO3.ClH/c1-12(2)5-18-11(17)15-10(12)9-7(14)3-6(13)4-8(9)16;/h3-4,10,16H,5H2,1-2H3,(H,15,17);1H/t10-;/m1./s1.
What are the key properties of (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 326.61 g/mol, XLogP of 3.93, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,4-dichloro-6-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188572), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).