(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one

C10H11NO4 — CID 131484936

IUPAC(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2O)CCO1
InChIInChI=1S/C10H11NO4/c12-6-1-2-9(13)7(5-6)8-3-4-15-10(14)11-8/h1-2,5,8,12-13H,3-4H2,(H,11,14)/t8-/m0/s1
InChIKeyPETHGKHIYJLCCC-QMMMGPOBSA-N
MW209.20 g/mol
LogP1.27
Rot. Bonds1

About (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one

(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one (PubChem CID 131484936) has the molecular formula C10H11NO4 and a molecular weight of 209.20 g/mol. Its IUPAC name is (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one.

Molecular Properties

Compound Name(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one
PubChem CID131484936
Molecular FormulaC10H11NO4
Molecular Weight209.20 g/mol
Exact Mass209.07
IUPAC Name(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one
SMILESO=C1N[C@H](c2cc(O)ccc2O)CCO1
InChIInChI=1S/C10H11NO4/c12-6-1-2-9(13)7(5-6)8-3-4-15-10(14)11-8/h1-2,5,8,12-13H,3-4H2,(H,11,14)/t8-/m0/s1
InChIKeyPETHGKHIYJLCCC-QMMMGPOBSA-N
XLogP1.27
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.20
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Related Compounds

(4R)-4-(2-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131255263
(4S)-4-(2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185519
(4S)-4-(5-hydroxy-2-nitrophenyl)-1,3-oxazinan-2-one
CID 171185742
(4R)-4-(4-bromo-2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185028
4-(5-fluoro-2-hydroxyphenyl)-1,3-oxazolidin-2-one
CID 130147402
(4S)-4-(3-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171185449
(4R)-4-(3,5-dihydroxyphenyl)-1,3-oxazinan-2-one
CID 131484934
(4S)-4-(3-fluoro-4-hydroxyphenyl)-1,3-oxazinan-2-one
CID 131593675
(4R)-4-(2,5-dihydroxyphenyl)-5,5-difluoro-1,3-oxazinan-2-one
CID 171187785
(4R)-4-(2-hydroxy-5-methoxyphenyl)-1,3-oxazolidin-2-one;hydrochloride
CID 171184351
(4R)-4-(2-hydroxy-3-methylphenyl)-1,3-oxazinan-2-one
CID 131484932
(4R)-4-(3-bromo-2-hydroxyphenyl)-1,3-oxazinan-2-one;hydrochloride
CID 171184969

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one?
The IUPAC name of (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one (CID 131484936) is (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one.
What is the SMILES notation for (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one?
The canonical SMILES for (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one is O=C1N[C@H](c2cc(O)ccc2O)CCO1.
What is the InChIKey of (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one?
The InChIKey is PETHGKHIYJLCCC-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H11NO4/c12-6-1-2-9(13)7(5-6)8-3-4-15-10(14)11-8/h1-2,5,8,12-13H,3-4H2,(H,11,14)/t8-/m0/s1.
What are the key properties of (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one?
(4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one has a molecular weight of 209.20 g/mol, XLogP of 1.27, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-dihydroxyphenyl)-1,3-oxazinan-2-one is sourced from PubChem (CID 131484936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).