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

C13H17Cl2NO4 — CID 171188808

IUPAC(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)cc(Cl)c1O.Cl
InChIInChI=1S/C13H16ClNO4.ClH/c1-13(2)6-19-12(17)15-11(13)7-4-8(14)10(16)9(5-7)18-3;/h4-5,11,16H,6H2,1-3H3,(H,15,17);1H/t11-;/m1./s1
InChIKeyKCFRZMVSGJEVCV-RFVHGSKJSA-N
MW322.19 g/mol
LogP3.28
Rot. Bonds2

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

(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171188808) has the molecular formula C13H17Cl2NO4 and a molecular weight of 322.19 g/mol. Its IUPAC name is (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
PubChem CID171188808
Molecular FormulaC13H17Cl2NO4
Molecular Weight322.19 g/mol
Exact Mass321.05
IUPAC Name(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
SMILESCOc1cc([C@H]2NC(=O)OCC2(C)C)cc(Cl)c1O.Cl
InChIInChI=1S/C13H16ClNO4.ClH/c1-13(2)6-19-12(17)15-11(13)7-4-8(14)10(16)9(5-7)18-3;/h4-5,11,16H,6H2,1-3H3,(H,15,17);1H/t11-;/m1./s1
InChIKeyKCFRZMVSGJEVCV-RFVHGSKJSA-N
XLogP3.28
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.19
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride (CID 171188808) is (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is COc1cc([C@H]2NC(=O)OCC2(C)C)cc(Cl)c1O.Cl.
What is the InChIKey of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is KCFRZMVSGJEVCV-RFVHGSKJSA-N. The full InChI is InChI=1S/C13H16ClNO4.ClH/c1-13(2)6-19-12(17)15-11(13)7-4-8(14)10(16)9(5-7)18-3;/h4-5,11,16H,6H2,1-3H3,(H,15,17);1H/t11-;/m1./s1.
What are the key properties of (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride?
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 322.19 g/mol, XLogP of 3.28, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171188808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).