(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

C19H21NO2 — CID 14979673

IUPAC(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3C[C@@H](c4ccccc4)OC[C@H]32)cc1
InChIInChI=1S/C19H21NO2/c1-3-7-15(8-4-1)12-20-18-14-21-19(11-17(18)13-22-20)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyAWBJXKWFJAZODW-QRVBRYPASA-N
MW295.38 g/mol
LogP3.58
Rot. Bonds3

About (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole

(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (PubChem CID 14979673) has the molecular formula C19H21NO2 and a molecular weight of 295.38 g/mol. Its IUPAC name is (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.

Molecular Properties

Compound Name(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
PubChem CID14979673
Molecular FormulaC19H21NO2
Molecular Weight295.38 g/mol
Exact Mass295.16
IUPAC Name(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole
SMILESc1ccc(CN2OC[C@H]3C[C@@H](c4ccccc4)OC[C@H]32)cc1
InChIInChI=1S/C19H21NO2/c1-3-7-15(8-4-1)12-20-18-14-21-19(11-17(18)13-22-20)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1
InChIKeyAWBJXKWFJAZODW-QRVBRYPASA-N
XLogP3.58
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.38
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The IUPAC name of (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole (CID 14979673) is (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole.
What is the SMILES notation for (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The canonical SMILES for (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is c1ccc(CN2OC[C@H]3C[C@@H](c4ccccc4)OC[C@H]32)cc1.
What is the InChIKey of (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
The InChIKey is AWBJXKWFJAZODW-QRVBRYPASA-N. The full InChI is InChI=1S/C19H21NO2/c1-3-7-15(8-4-1)12-20-18-14-21-19(11-17(18)13-22-20)16-9-5-2-6-10-16/h1-10,17-19H,11-14H2/t17-,18-,19+/m1/s1.
What are the key properties of (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole?
(3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole has a molecular weight of 295.38 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5S,7aS)-1-benzyl-5-phenyl-3,3a,4,5,7,7a-hexahydropyrano[3,4-c][1,2]oxazole is sourced from PubChem (CID 14979673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).