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

C15H22ClNO5 — CID 171187776

IUPAC(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(OC)c([C@H]2NC(=O)OCC2(C)C)c(OC)c1.Cl
InChIInChI=1S/C15H21NO5.ClH/c1-15(2)8-21-14(17)16-13(15)12-10(19-4)6-9(18-3)7-11(12)20-5;/h6-7,13H,8H2,1-5H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyDNKYOSGLOGYFER-BTQNPOSSSA-N
MW331.80 g/mol
LogP2.94
Rot. Bonds4

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

(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187776) has the molecular formula C15H22ClNO5 and a molecular weight of 331.80 g/mol. Its IUPAC name is (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187776
Molecular FormulaC15H22ClNO5
Molecular Weight331.80 g/mol
Exact Mass331.12
IUPAC Name(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc(OC)c([C@H]2NC(=O)OCC2(C)C)c(OC)c1.Cl
InChIInChI=1S/C15H21NO5.ClH/c1-15(2)8-21-14(17)16-13(15)12-10(19-4)6-9(18-3)7-11(12)20-5;/h6-7,13H,8H2,1-5H3,(H,16,17);1H/t13-;/m1./s1
InChIKeyDNKYOSGLOGYFER-BTQNPOSSSA-N
XLogP2.94
TPSA66.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.80
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(4R)-4-(4-hydroxy-2,6-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186447
(4S)-4-(3,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186213
(4S)-4-(2,4-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187783
(4R)-4-(2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186269
(4R)-4-(3-methoxy-4-methylphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188110
(4S)-4-(3-bromo-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186730
(4S)-4-(3-fluoro-4-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186348
(4R)-4-(4-chloro-3-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188546
(4S)-4-(2-fluoro-4,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188714
(4R)-4-(2-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171186312
(4S)-4-(4-bromo-2,5-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171188765
(4S)-5,5-dimethyl-4-(2,3,4,5,6-pentafluorophenyl)-1,3-oxazinan-2-one
CID 171188455

Frequently Asked Questions

What is the IUPAC name of (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187776) is (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is COc1cc(OC)c([C@H]2NC(=O)OCC2(C)C)c(OC)c1.Cl.
What is the InChIKey of (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is DNKYOSGLOGYFER-BTQNPOSSSA-N. The full InChI is InChI=1S/C15H21NO5.ClH/c1-15(2)8-21-14(17)16-13(15)12-10(19-4)6-9(18-3)7-11(12)20-5;/h6-7,13H,8H2,1-5H3,(H,16,17);1H/t13-;/m1./s1.
What are the key properties of (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 331.80 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-5,5-dimethyl-4-(2,4,6-trimethoxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).