(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one

C15H15NO2 — CID 10562093

IUPAC(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
SMILESCc1cc(C)c(C2=NO[C@@H]3C(=O)C=C[C@H]23)c(C)c1
InChIInChI=1S/C15H15NO2/c1-8-6-9(2)13(10(3)7-8)14-11-4-5-12(17)15(11)18-16-14/h4-7,11,15H,1-3H3/t11-,15+/m1/s1
InChIKeyWDMJSSMFWJCANU-ABAIWWIYSA-N
MW241.29 g/mol
LogP2.47
Rot. Bonds1

About (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one

(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one (PubChem CID 10562093) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one.

Molecular Properties

Compound Name(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
PubChem CID10562093
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Name(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
SMILESCc1cc(C)c(C2=NO[C@@H]3C(=O)C=C[C@H]23)c(C)c1
InChIInChI=1S/C15H15NO2/c1-8-6-9(2)13(10(3)7-8)14-11-4-5-12(17)15(11)18-16-14/h4-7,11,15H,1-3H3/t11-,15+/m1/s1
InChIKeyWDMJSSMFWJCANU-ABAIWWIYSA-N
XLogP2.47
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(3aS,11bS)-1-(2,4,6-trimethylphenyl)-3a,11b-dihydronaphtho[2,3-e][1,2]benzoxazole
CID 15306395
(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
[(4S,5R)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazol-4-yl]methanol
CID 15529148
3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410
(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
CID 10731039
(4R,5R)-5-(4-nitrophenyl)-4-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole
CID 10620179
ethyl (4R,5R)-5-(4-methylphenyl)-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 135006500
(4R,5R)-5-tert-butyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 11536579
(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
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 (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The IUPAC name of (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one (CID 10562093) is (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one.
What is the SMILES notation for (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The canonical SMILES for (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one is Cc1cc(C)c(C2=NO[C@@H]3C(=O)C=C[C@H]23)c(C)c1.
What is the InChIKey of (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
The InChIKey is WDMJSSMFWJCANU-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H15NO2/c1-8-6-9(2)13(10(3)7-8)14-11-4-5-12(17)15(11)18-16-14/h4-7,11,15H,1-3H3/t11-,15+/m1/s1.
What are the key properties of (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one?
(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one has a molecular weight of 241.29 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one is sourced from PubChem (CID 10562093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).