(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole

C19H19NO3 — CID 101136986

IUPAC(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole
SMILESCc1ccc([C@@H]2OC[C@@H]3C(c4ccccc4)=NO[C@@H]3CO2)cc1
InChIInChI=1S/C19H19NO3/c1-13-7-9-15(10-8-13)19-21-11-16-17(12-22-19)23-20-18(16)14-5-3-2-4-6-14/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyNFDAAUWNUGLAHO-YQVWRLOYSA-N
MW309.37 g/mol
LogP3.46
Rot. Bonds2

About (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole

(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole (PubChem CID 101136986) has the molecular formula C19H19NO3 and a molecular weight of 309.37 g/mol. Its IUPAC name is (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole.

Molecular Properties

Compound Name(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole
PubChem CID101136986
Molecular FormulaC19H19NO3
Molecular Weight309.37 g/mol
Exact Mass309.14
IUPAC Name(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole
SMILESCc1ccc([C@@H]2OC[C@@H]3C(c4ccccc4)=NO[C@@H]3CO2)cc1
InChIInChI=1S/C19H19NO3/c1-13-7-9-15(10-8-13)19-21-11-16-17(12-22-19)23-20-18(16)14-5-3-2-4-6-14/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1
InChIKeyNFDAAUWNUGLAHO-YQVWRLOYSA-N
XLogP3.46
TPSA40.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3aS,6aS)-3-phenyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,2]oxazole
CID 10103966
1-(6-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazol-3-yl)ethanone
CID 2765352
2-(4-methylphenyl)-5-phenyl-1,3-dioxane
CID 144692145
4-phenyl-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 12999867
3-(4-methylphenyl)-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazole
CID 90444099
(3aS,5S,6aS)-3,3'-diphenylspiro[3a,4,6,6a-tetrahydrocyclopenta[d][1,2]oxazole-5,5'-imidazolidine]-2',4'-dione
CID 10736415
(3aR,6aR)-3-(4-methylphenyl)-5-phenyl-3a,6a-dihydropyrrolo[3,4-d][1,2]oxazole-4,6-dione
CID 98218781
(3aR,7aR)-3-phenyl-5,6,7,7a-tetrahydro-3aH-1,2-benzoxazol-4-one
CID 12708119
5-(3-pentylcyclobutyl)-2-(4-phenylphenyl)-1,3-dioxane
CID 56696195
(3aS,8bR)-3-phenyl-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 15418190
(3aS,4R,7aR)-3-phenyl-3a,4,5,6,7,7a-hexahydro-1,2-benzoxazol-4-ol
CID 14090017
methoxy-(5-methoxy-3-phenyl-4,5-dihydro-1,2-oxazol-4-yl)-(4-methylphenyl)sulfanium
CID 143608215

Frequently Asked Questions

What is the IUPAC name of (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole?
The IUPAC name of (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole (CID 101136986) is (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole.
What is the SMILES notation for (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole?
The canonical SMILES for (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole is Cc1ccc([C@@H]2OC[C@@H]3C(c4ccccc4)=NO[C@@H]3CO2)cc1.
What is the InChIKey of (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole?
The InChIKey is NFDAAUWNUGLAHO-YQVWRLOYSA-N. The full InChI is InChI=1S/C19H19NO3/c1-13-7-9-15(10-8-13)19-21-11-16-17(12-22-19)23-20-18(16)14-5-3-2-4-6-14/h2-10,16-17,19H,11-12H2,1H3/t16-,17+,19+/m0/s1.
What are the key properties of (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole?
(3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole has a molecular weight of 309.37 g/mol, XLogP of 3.46, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6R,8aS)-6-(4-methylphenyl)-3-phenyl-3a,4,8,8a-tetrahydro-[1,3]dioxepino[5,6-d][1,2]oxazole is sourced from PubChem (CID 101136986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).