1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone

C14H15NO4 — CID 2765352

IUPAC1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
SMILESCC(=O)C1=NOC2COC(c3ccccc3)OCC12
InChIInChI=1S/C14H15NO4/c1-9(16)13-11-7-17-14(10-5-3-2-4-6-10)18-8-12(11)19-15-13/h2-6,11-12,14H,7-8H2,1H3
InChIKeyPBOMUNRHACPZEZ-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.69
Rot. Bonds2

About 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone

1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone (PubChem CID 2765352) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone.

Molecular Properties

Compound Name1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
PubChem CID2765352
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
SMILESCC(=O)C1=NOC2COC(c3ccccc3)OCC12
InChIInChI=1S/C14H15NO4/c1-9(16)13-11-7-17-14(10-5-3-2-4-6-10)18-8-12(11)19-15-13/h2-6,11-12,14H,7-8H2,1H3
InChIKeyPBOMUNRHACPZEZ-UHFFFAOYSA-N
XLogP1.69
TPSA57.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone with MolForge

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Related Compounds

(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole
CID 101136986
S-(2-phenyl-1,3-dioxan-5-yl) ethanethioate
CID 10752419
2-phenyl-1,3-dioxane-5-carbonyl chloride
CID 18682418
3-methyl-6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,3]oxazol-2-one
CID 86168080
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
(2-phenyl-1,3-dioxan-5-yl) (2S)-2-aminopropanoate
CID 102258181
(1R,2R,4R,7S,9R,12R)-4,12-diphenyl-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,7]tridecane
CID 15481441
(2R,4aR,6S,7R,8S,8aR)-7,8-bis[[tert-butyl(dimethyl)silyl]oxy]-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-6-ol
CID 11283362
4-phenyl-3,5-dioxa-8-thiabicyclo[5.1.0]octane
CID 162369787
N-[(2S,4aR,6S,7R,8R,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 11174707
N-[(6R,7S,8aS)-8-hydroxy-6-methoxy-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 45039740
(7S,8R)-2-phenyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine-6,7,8-triol
CID 44514113

Frequently Asked Questions

What is the IUPAC name of 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone?
The IUPAC name of 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone (CID 2765352) is 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone.
What is the SMILES notation for 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone?
The canonical SMILES for 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone is CC(=O)C1=NOC2COC(c3ccccc3)OCC12.
What is the InChIKey of 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone?
The InChIKey is PBOMUNRHACPZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c1-9(16)13-11-7-17-14(10-5-3-2-4-6-10)18-8-12(11)19-15-13/h2-6,11-12,14H,7-8H2,1H3.
What are the key properties of 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone?
1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone has a molecular weight of 261.28 g/mol, XLogP of 1.69, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone is sourced from PubChem (CID 2765352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).