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

C13H15Br2NO4 — CID 171187429

IUPAC(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1cc([C@@H]2NC(=O)OCC2(C)C)c(Br)c(Br)c1O
InChIInChI=1S/C13H15Br2NO4/c1-13(2)5-20-12(18)16-11(13)6-4-7(19-3)10(17)9(15)8(6)14/h4,11,17H,5H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyURCKOBLPJIQQEM-NSHDSACASA-N
MW409.07 g/mol
LogP3.73
Rot. Bonds2

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

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (PubChem CID 171187429) has the molecular formula C13H15Br2NO4 and a molecular weight of 409.07 g/mol. Its IUPAC name is (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
PubChem CID171187429
Molecular FormulaC13H15Br2NO4
Molecular Weight409.07 g/mol
Exact Mass406.94
IUPAC Name(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
SMILESCOc1cc([C@@H]2NC(=O)OCC2(C)C)c(Br)c(Br)c1O
InChIInChI=1S/C13H15Br2NO4/c1-13(2)5-20-12(18)16-11(13)6-4-7(19-3)10(17)9(15)8(6)14/h4,11,17H,5H2,1-3H3,(H,16,18)/t11-/m0/s1
InChIKeyURCKOBLPJIQQEM-NSHDSACASA-N
XLogP3.73
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.07
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one with MolForge

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Related Compounds

(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one;hydrochloride
CID 171188836
(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188765
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(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
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
(4S)-4-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4R)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186427
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4S)-4-(2-hydroxy-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187768
(4S)-4-(2-bromo-5-hydroxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171187952

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The IUPAC name of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one (CID 171187429) is (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one.
What is the SMILES notation for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The canonical SMILES for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is COc1cc([C@@H]2NC(=O)OCC2(C)C)c(Br)c(Br)c1O.
What is the InChIKey of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
The InChIKey is URCKOBLPJIQQEM-NSHDSACASA-N. The full InChI is InChI=1S/C13H15Br2NO4/c1-13(2)5-20-12(18)16-11(13)6-4-7(19-3)10(17)9(15)8(6)14/h4,11,17H,5H2,1-3H3,(H,16,18)/t11-/m0/s1.
What are the key properties of (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one?
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one has a molecular weight of 409.07 g/mol, XLogP of 3.73, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one is sourced from PubChem (CID 171187429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).