3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole

C17H23NO3 — CID 10989874

IUPAC3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole
SMILESCC1(C)ON(C2CCCCO2)C2c3ccccc3OCC21
InChIInChI=1S/C17H23NO3/c1-17(2)13-11-20-14-8-4-3-7-12(14)16(13)18(21-17)15-9-5-6-10-19-15/h3-4,7-8,13,15-16H,5-6,9-11H2,1-2H3
InChIKeyAHFKLZKXJGIJCN-UHFFFAOYSA-N
MW289.37 g/mol
LogP3.29
Rot. Bonds1

About 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole

3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole (PubChem CID 10989874) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole
PubChem CID10989874
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole
SMILESCC1(C)ON(C2CCCCO2)C2c3ccccc3OCC21
InChIInChI=1S/C17H23NO3/c1-17(2)13-11-20-14-8-4-3-7-12(14)16(13)18(21-17)15-9-5-6-10-19-15/h3-4,7-8,13,15-16H,5-6,9-11H2,1-2H3
InChIKeyAHFKLZKXJGIJCN-UHFFFAOYSA-N
XLogP3.29
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole (CID 10989874) is 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole is CC1(C)ON(C2CCCCO2)C2c3ccccc3OCC21.
What is the InChIKey of 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole?
The InChIKey is AHFKLZKXJGIJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-17(2)13-11-20-14-8-4-3-7-12(14)16(13)18(21-17)15-9-5-6-10-19-15/h3-4,7-8,13,15-16H,5-6,9-11H2,1-2H3.
What are the key properties of 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole?
3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole has a molecular weight of 289.37 g/mol, XLogP of 3.29, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-(oxan-2-yl)-4,9b-dihydro-3aH-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 10989874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).