(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole

C20H17NO — CID 11896193

IUPAC(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole
SMILESC[C@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1
InChIInChI=1S/C20H17NO/c1-13-21(15-9-3-2-4-10-15)19-16-11-5-7-14-8-6-12-17(18(14)16)20(19)22-13/h2-13,19-20H,1H3/t13-,19-,20+/m1/s1
InChIKeyIOLVBAMCRSDABM-GBLZOACLSA-N
MW287.36 g/mol
LogP4.82
Rot. Bonds1

About (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole

(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole (PubChem CID 11896193) has the molecular formula C20H17NO and a molecular weight of 287.36 g/mol. Its IUPAC name is (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole.

Molecular Properties

Compound Name(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole
PubChem CID11896193
Molecular FormulaC20H17NO
Molecular Weight287.36 g/mol
Exact Mass287.13
IUPAC Name(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole
SMILESC[C@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1
InChIInChI=1S/C20H17NO/c1-13-21(15-9-3-2-4-10-15)19-16-11-5-7-14-8-6-12-17(18(14)16)20(19)22-13/h2-13,19-20H,1H3/t13-,19-,20+/m1/s1
InChIKeyIOLVBAMCRSDABM-GBLZOACLSA-N
XLogP4.82
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole?
The IUPAC name of (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole (CID 11896193) is (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole.
What is the SMILES notation for (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole?
The canonical SMILES for (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole is C[C@H]1O[C@H]2c3cccc4cccc(c34)[C@H]2N1c1ccccc1.
What is the InChIKey of (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole?
The InChIKey is IOLVBAMCRSDABM-GBLZOACLSA-N. The full InChI is InChI=1S/C20H17NO/c1-13-21(15-9-3-2-4-10-15)19-16-11-5-7-14-8-6-12-17(18(14)16)20(19)22-13/h2-13,19-20H,1H3/t13-,19-,20+/m1/s1.
What are the key properties of (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole?
(6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole has a molecular weight of 287.36 g/mol, XLogP of 4.82, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6bS,8R,9aR)-8-methyl-9-phenyl-8,9a-dihydro-6bH-acenaphthyleno[1,2-d][1,3]oxazole is sourced from PubChem (CID 11896193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).