(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride

C12H16ClNO5 — CID 171187522

IUPAC(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C12H15NO5.ClH/c1-12(2)5-18-11(17)13-10(12)9-7(15)3-6(14)4-8(9)16;/h3-4,10,14-16H,5H2,1-2H3,(H,13,17);1H/t10-;/m0./s1
InChIKeyJEPCOQOJMNJIOX-PPHPATTJSA-N
MW289.71 g/mol
LogP2.03
Rot. Bonds1

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

(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride (PubChem CID 171187522) has the molecular formula C12H16ClNO5 and a molecular weight of 289.71 g/mol. Its IUPAC name is (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride.

Molecular Properties

Compound Name(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
PubChem CID171187522
Molecular FormulaC12H16ClNO5
Molecular Weight289.71 g/mol
Exact Mass289.07
IUPAC Name(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
SMILESCC1(C)COC(=O)N[C@H]1c1c(O)cc(O)cc1O.Cl
InChIInChI=1S/C12H15NO5.ClH/c1-12(2)5-18-11(17)13-10(12)9-7(15)3-6(14)4-8(9)16;/h3-4,10,14-16H,5H2,1-2H3,(H,13,17);1H/t10-;/m0./s1
InChIKeyJEPCOQOJMNJIOX-PPHPATTJSA-N
XLogP2.03
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.71
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The IUPAC name of (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride (CID 171187522) is (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride.
What is the SMILES notation for (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The canonical SMILES for (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride is CC1(C)COC(=O)N[C@H]1c1c(O)cc(O)cc1O.Cl.
What is the InChIKey of (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
The InChIKey is JEPCOQOJMNJIOX-PPHPATTJSA-N. The full InChI is InChI=1S/C12H15NO5.ClH/c1-12(2)5-18-11(17)13-10(12)9-7(15)3-6(14)4-8(9)16;/h3-4,10,14-16H,5H2,1-2H3,(H,13,17);1H/t10-;/m0./s1.
What are the key properties of (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride?
(4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride has a molecular weight of 289.71 g/mol, XLogP of 2.03, 1 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5,5-dimethyl-4-(2,4,6-trihydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride is sourced from PubChem (CID 171187522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).