(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole

C24H21NO — CID 15306395

IUPAC(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
SMILESCc1cc(C)c(C2=NO[C@H]3C=Cc4cc5ccccc5cc4[C@@H]23)c(C)c1
InChIInChI=1S/C24H21NO/c1-14-10-15(2)22(16(3)11-14)24-23-20-13-18-7-5-4-6-17(18)12-19(20)8-9-21(23)26-25-24/h4-13,21,23H,1-3H3/t21-,23+/m0/s1
InChIKeyABLRCWLZNHWWHY-JTHBVZDNSA-N
MW339.44 g/mol
LogP5.68
Rot. Bonds1

About (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole

(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole (PubChem CID 15306395) has the molecular formula C24H21NO and a molecular weight of 339.44 g/mol. Its IUPAC name is (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole.

Molecular Properties

Compound Name(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
PubChem CID15306395
Molecular FormulaC24H21NO
Molecular Weight339.44 g/mol
Exact Mass339.16
IUPAC Name(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
SMILESCc1cc(C)c(C2=NO[C@H]3C=Cc4cc5ccccc5cc4[C@@H]23)c(C)c1
InChIInChI=1S/C24H21NO/c1-14-10-15(2)22(16(3)11-14)24-23-20-13-18-7-5-4-6-17(18)12-19(20)8-9-21(23)26-25-24/h4-13,21,23H,1-3H3/t21-,23+/m0/s1
InChIKeyABLRCWLZNHWWHY-JTHBVZDNSA-N
XLogP5.68
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.44
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1aS,9bR)-1a,9b-dihydroanthra[1,2-b]oxirene
CID 135059450
(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 10562093
(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10620179
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410
[(4S,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanol
CID 15529148
(4R,5R)-5-(3-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10572214
(4S,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 102186329
(1R,5R,6S,7R)-6,7-dimethyl-4-(2,4,6-trimethylphenyl)-2-oxa-3-azabicyclo[3.2.0]hept-3-ene
CID 10514398
(1R,2R,6S,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98114078
(1R,2R,6R,7R)-5-(2,4,6-trimethylphenyl)-3-oxa-4-azatricyclo[5.2.1.02,6]dec-4-ene
CID 98114076
(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
CID 10731039
benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98745565

Frequently Asked Questions

What is the IUPAC name of (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole?
The IUPAC name of (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole (CID 15306395) is (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole.
What is the SMILES notation for (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole?
The canonical SMILES for (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole is Cc1cc(C)c(C2=NO[C@H]3C=Cc4cc5ccccc5cc4[C@@H]23)c(C)c1.
What is the InChIKey of (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole?
The InChIKey is ABLRCWLZNHWWHY-JTHBVZDNSA-N. The full InChI is InChI=1S/C24H21NO/c1-14-10-15(2)22(16(3)11-14)24-23-20-13-18-7-5-4-6-17(18)12-19(20)8-9-21(23)26-25-24/h4-13,21,23H,1-3H3/t21-,23+/m0/s1.
What are the key properties of (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole?
(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole has a molecular weight of 339.44 g/mol, XLogP of 5.68, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole is sourced from PubChem (CID 15306395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).