3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one

C13H15NO4 — CID 86168080

IUPAC3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one
SMILESCN1C(=O)OC2COC(c3ccccc3)OCC21
InChIInChI=1S/C13H15NO4/c1-14-10-7-16-12(9-5-3-2-4-6-9)17-8-11(10)18-13(14)15/h2-6,10-12H,7-8H2,1H3
InChIKeyARDTTZKRDHLIJR-UHFFFAOYSA-N
MW249.27 g/mol
LogP1.55
Rot. Bonds1

About 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one

3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one (PubChem CID 86168080) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one.

Molecular Properties

Compound Name3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one
PubChem CID86168080
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one
SMILESCN1C(=O)OC2COC(c3ccccc3)OCC21
InChIInChI=1S/C13H15NO4/c1-14-10-7-16-12(9-5-3-2-4-6-9)17-8-11(10)18-13(14)15/h2-6,10-12H,7-8H2,1H3
InChIKeyARDTTZKRDHLIJR-UHFFFAOYSA-N
XLogP1.55
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one with MolForge

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Related Compounds

S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
(4R,5S)-3,4-dimethyl-5-phenyl-1,3-oxazolidin-2-one
CID 58484806
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 14654084
1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
CID 2765352
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(1R,3R,7R,9R,11S)-11-phenyl-2,6,10,12-tetraoxatricyclo[7.4.0.03,7]tridecan-5-one
CID 24895717
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
(2R,4R,5R,7R,10R)-5-methyl-10-phenyl-3,6,9,11-tetraoxatricyclo[5.4.0.02,4]undecane
CID 118103900
(4R,4aS)-4-methyl-6-phenyl-4,4a,8,8a-tetrahydro-[1,3]dioxino[5,4-d][1,3,2]dioxathiine 2,2-dioxide
CID 89332638
4-cyclohexyl-3-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 142507215
(2S,4aR,7R,7aR)-7-hydroxy-2-phenyl-4,4a,7,7a-tetrahydrofuro[3,2-d][1,3]dioxin-6-one
CID 11207085

Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one?
The IUPAC name of 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one (CID 86168080) is 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one.
What is the SMILES notation for 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one?
The canonical SMILES for 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one is CN1C(=O)OC2COC(c3ccccc3)OCC21.
What is the InChIKey of 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one?
The InChIKey is ARDTTZKRDHLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-14-10-7-16-12(9-5-3-2-4-6-9)17-8-11(10)18-13(14)15/h2-6,10-12H,7-8H2,1H3.
What are the key properties of 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one?
3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one has a molecular weight of 249.27 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one is sourced from PubChem (CID 86168080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).