1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone

C13H16N2O3 — CID 9101965

IUPAC1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
SMILESCC(=O)[C@]1(C)ON=C(c2ccccc2)[C@@H](C)N1O
InChIInChI=1S/C13H16N2O3/c1-9-12(11-7-5-4-6-8-11)14-18-13(3,10(2)16)15(9)17/h4-9,17H,1-3H3/t9-,13+/m1/s1
InChIKeyOTYIILGORUWAKP-RNCFNFMXSA-N
MW248.28 g/mol
LogP1.81
Rot. Bonds2

About 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone

1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone (PubChem CID 9101965) has the molecular formula C13H16N2O3 and a molecular weight of 248.28 g/mol. Its IUPAC name is 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone.

Molecular Properties

Compound Name1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
PubChem CID9101965
Molecular FormulaC13H16N2O3
Molecular Weight248.28 g/mol
Exact Mass248.12
IUPAC Name1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
SMILESCC(=O)[C@]1(C)ON=C(c2ccccc2)[C@@H](C)N1O
InChIInChI=1S/C13H16N2O3/c1-9-12(11-7-5-4-6-8-11)14-18-13(3,10(2)16)15(9)17/h4-9,17H,1-3H3/t9-,13+/m1/s1
InChIKeyOTYIILGORUWAKP-RNCFNFMXSA-N
XLogP1.81
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.28
LogP ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone with MolForge

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Related Compounds

1-Hydroxy-2-acetyl-2,5,5-trimethyl-4-phenyl-3-imidazoline 3-oxide
CID 12949104
1-[(2S,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
CID 8932818
1-[(2S,4S)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
CID 8932819
1-[(2R,4R)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
CID 8932820
1-[(2R,4S)-5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
CID 8932821
1-[5-(4-fluorophenyl)-3-hydroxy-2,4-dimethyl-1-oxido-4H-imidazol-1-ium-2-yl]ethanone
CID 16280572
1-(4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl)ethanone
CID 16285722
(4E)-3-(dimethylamino)-4-methoxyimino-4-phenylbutan-2-one;ethane
CID 145564241
1-[(3R,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
CID 9101956
1-[(3S,4aR)-4-hydroxy-3-methyl-5,6-dihydro-4aH-benzo[h][2,1,4]benzoxadiazin-3-yl]ethanone
CID 9101960
1-[(4S,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101971
1-[(4R,6R)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone
CID 9101976

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone?
The IUPAC name of 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone (CID 9101965) is 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone.
What is the SMILES notation for 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone?
The canonical SMILES for 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone is CC(=O)[C@]1(C)ON=C(c2ccccc2)[C@@H](C)N1O.
What is the InChIKey of 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone?
The InChIKey is OTYIILGORUWAKP-RNCFNFMXSA-N. The full InChI is InChI=1S/C13H16N2O3/c1-9-12(11-7-5-4-6-8-11)14-18-13(3,10(2)16)15(9)17/h4-9,17H,1-3H3/t9-,13+/m1/s1.
What are the key properties of 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone?
1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone has a molecular weight of 248.28 g/mol, XLogP of 1.81, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4R,6S)-5-hydroxy-4,6-dimethyl-3-phenyl-4H-1,2,5-oxadiazin-6-yl]ethanone is sourced from PubChem (CID 9101965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).