(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium

C15H21NO4 — CID 102289259

IUPAC(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium
SMILESCCO[C@@H]1C[C@@H](c2ccc(OC)cc2)C(CC)=[N+]([O-])O1
InChIInChI=1S/C15H21NO4/c1-4-14-13(10-15(19-5-2)20-16(14)17)11-6-8-12(18-3)9-7-11/h6-9,13,15H,4-5,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyJOQCQCTWFAKENY-ZFWWWQNUSA-N
MW279.34 g/mol
LogP2.84
Rot. Bonds5

About (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium

(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium (PubChem CID 102289259) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium.

Molecular Properties

Compound Name(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium
PubChem CID102289259
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Name(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium
SMILESCCO[C@@H]1C[C@@H](c2ccc(OC)cc2)C(CC)=[N+]([O-])O1
InChIInChI=1S/C15H21NO4/c1-4-14-13(10-15(19-5-2)20-16(14)17)11-6-8-12(18-3)9-7-11/h6-9,13,15H,4-5,10H2,1-3H3/t13-,15-/m0/s1
InChIKeyJOQCQCTWFAKENY-ZFWWWQNUSA-N
XLogP2.84
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium with MolForge

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Related Compounds

6-ethoxy-4-(4-methoxyphenyl)-3-methyl-2-oxido-5,6-dihydro-4H-oxazin-2-ium
CID 72956818
2-ethoxy-7a-methoxy-4-(4-methoxyphenyl)-3,3a,4,5,6,7-hexahydro-2H-1-benzofuran
CID 10686108
3-(4-methoxyphenyl)-1-oxido-3,5,6,7-tetrahydro-2,1-benzoxazol-1-ium
CID 135073460
1-(3-ethylcyclobutyl)-4-methoxybenzene
CID 166481315
3-(4-methoxyphenyl)-2-propyloxaziridine
CID 22034391
(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
CID 10379420
(NZ)-N-[(4S,6R)-4-(4-methoxyphenyl)-6-propyloxan-3-ylidene]hydroxylamine
CID 177483571
5-[(4-methoxyphenyl)methoxy]-3-[(4-nitrophenyl)methyl]-2-oxido-4,5-dihydro-1,2-oxazol-2-ium
CID 10713390
3-ethoxy-N-[(4-methoxyphenyl)methyl]-2,2-dimethylcyclobutan-1-amine
CID 64687156
2-ethyl-3-(4-methoxyphenyl)-2-methylcyclobutan-1-one
CID 81416060
2,2-diethyl-3-(4-methoxyphenyl)-4-methylcyclobutan-1-ol
CID 81422138
1-(4,4-dimethylcyclohexyl)-4-methoxybenzene
CID 18414650

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The IUPAC name of (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium (CID 102289259) is (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium.
What is the SMILES notation for (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The canonical SMILES for (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium is CCO[C@@H]1C[C@@H](c2ccc(OC)cc2)C(CC)=[N+]([O-])O1.
What is the InChIKey of (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
The InChIKey is JOQCQCTWFAKENY-ZFWWWQNUSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-14-13(10-15(19-5-2)20-16(14)17)11-6-8-12(18-3)9-7-11/h6-9,13,15H,4-5,10H2,1-3H3/t13-,15-/m0/s1.
What are the key properties of (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium?
(4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium has a molecular weight of 279.34 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-6-ethoxy-3-ethyl-4-(4-methoxyphenyl)-2-oxido-5,6-dihydro-4H-oxazin-2-ium is sourced from PubChem (CID 102289259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).