(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

C7H11NO3 — CID 11805021

IUPAC(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)[C@H](C)OC1=O
InChIInChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6-/m0/s1
InChIKeyQKOPLLMRUJZUKQ-NJGYIYPDSA-N
MW157.17 g/mol
LogP0.29
Rot. Bonds

About (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one

(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (PubChem CID 11805021) has the molecular formula C7H11NO3 and a molecular weight of 157.17 g/mol. Its IUPAC name is (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.

Molecular Properties

Compound Name(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
PubChem CID11805021
Molecular FormulaC7H11NO3
Molecular Weight157.17 g/mol
Exact Mass157.07
IUPAC Name(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one
SMILESCC1=[N+]([O-])[C@@H](C)[C@H](C)OC1=O
InChIInChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6-/m0/s1
InChIKeyQKOPLLMRUJZUKQ-NJGYIYPDSA-N
XLogP0.29
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.17
LogP ≤ 50.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

4,5-dihydroxy-6-methyloxane-2,3-dione
CID 123619824
3,4,5-trimethyl-4,5-dihydro-1,3-oxazol-3-ium-2-carboxylic acid
CID 138678010
(4R,5S)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483932
(4R,5R)-5-methyl-3-methylidene-4-(4-methylphenyl)oxolan-2-one
CID 45483933
(4S,5R)-4,5-dimethyl-3-sulfinyloxolan-2-one
CID 11693946
(3S,4S)-3,4-dimethyloxetan-2-one
CID 12501630
(5S,6R)-4-hydroxy-5,6-dimethyl-2-oxo-1-oxa-4λ4-thiacyclohex-3-ene-3-diazonium
CID 136835066
(3Z,4R,5S)-4-hydroxy-3-(iodomethylidene)-5-methyloxolan-2-one
CID 71528693
(3Z,4R,5S)-3-(chloromethylidene)-4-ethenyl-5-methyloxolan-2-one
CID 14945395
(2R,3S)-3-hydroxy-2-methyl-5-[(2R,3S)-3-methyloxiran-2-yl]-2,3-dihydropyran-6-one
CID 135921651
(3R,5S)-3,4,5-trihydroxy-6-methyloxan-2-one
CID 90338107
(4S,5S)-4-amino-5-methyloxolan-2-one
CID 102354103

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The IUPAC name of (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one (CID 11805021) is (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one.
What is the SMILES notation for (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The canonical SMILES for (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is CC1=[N+]([O-])[C@@H](C)[C@H](C)OC1=O.
What is the InChIKey of (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
The InChIKey is QKOPLLMRUJZUKQ-NJGYIYPDSA-N. The full InChI is InChI=1S/C7H11NO3/c1-4-6(3)11-7(9)5(2)8(4)10/h4,6H,1-3H3/t4-,6-/m0/s1.
What are the key properties of (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one?
(2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one has a molecular weight of 157.17 g/mol, XLogP of 0.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2,3,5-trimethyl-4-oxido-2,3-dihydro-1,4-oxazin-4-ium-6-one is sourced from PubChem (CID 11805021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).