(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole

C16H15NO2 — CID 11075981

IUPAC(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole
SMILESc1ccc([C@@H]2ON[C@H]3c4ccccc4OC[C@H]32)cc1
InChIInChI=1S/C16H15NO2/c1-2-6-11(7-3-1)16-13-10-18-14-9-5-4-8-12(14)15(13)17-19-16/h1-9,13,15-17H,10H2/t13-,15+,16+/m1/s1
InChIKeyGWKSMCSMCCFHGC-KBMXLJTQSA-N
MW253.30 g/mol
LogP3.01
Rot. Bonds1

About (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole

(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole (PubChem CID 11075981) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole.

Molecular Properties

Compound Name(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole
PubChem CID11075981
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole
SMILESc1ccc([C@@H]2ON[C@H]3c4ccccc4OC[C@H]32)cc1
InChIInChI=1S/C16H15NO2/c1-2-6-11(7-3-1)16-13-10-18-14-9-5-4-8-12(14)15(13)17-19-16/h1-9,13,15-17H,10H2/t13-,15+,16+/m1/s1
InChIKeyGWKSMCSMCCFHGC-KBMXLJTQSA-N
XLogP3.01
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole?
The IUPAC name of (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole (CID 11075981) is (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole.
What is the SMILES notation for (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole?
The canonical SMILES for (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole is c1ccc([C@@H]2ON[C@H]3c4ccccc4OC[C@H]32)cc1.
What is the InChIKey of (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole?
The InChIKey is GWKSMCSMCCFHGC-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H15NO2/c1-2-6-11(7-3-1)16-13-10-18-14-9-5-4-8-12(14)15(13)17-19-16/h1-9,13,15-17H,10H2/t13-,15+,16+/m1/s1.
What are the key properties of (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole?
(3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole has a molecular weight of 253.30 g/mol, XLogP of 3.01, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,9bR)-3-phenyl-3,3a,4,9b-tetrahydro-1H-chromeno[4,3-c][1,2]oxazole is sourced from PubChem (CID 11075981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).