(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol

C15H18N2O3 — CID 10731039

IUPAC(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
SMILESCc1cc(C)c(C2=NO[C@@H]3/C(=N/O)C[C@@H](O)[C@H]23)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-7-4-8(2)12(9(3)5-7)14-13-11(18)6-10(16-19)15(13)20-17-14/h4-5,11,13,15,18-19H,6H2,1-3H3/b16-10+/t11-,13-,15-/m1/s1
InChIKeyMAZUHATYVXEEDJ-WABAEMECSA-N
MW274.32 g/mol
LogP1.93
Rot. Bonds1

About (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol

(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol (PubChem CID 10731039) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol.

Molecular Properties

Compound Name(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
PubChem CID10731039
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol
SMILESCc1cc(C)c(C2=NO[C@@H]3/C(=N/O)C[C@@H](O)[C@H]23)c(C)c1
InChIInChI=1S/C15H18N2O3/c1-7-4-8(2)12(9(3)5-7)14-13-11(18)6-10(16-19)15(13)20-17-14/h4-5,11,13,15,18-19H,6H2,1-3H3/b16-10+/t11-,13-,15-/m1/s1
InChIKeyMAZUHATYVXEEDJ-WABAEMECSA-N
XLogP1.93
TPSA74.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(2,4,6-trimethylphenyl)-4,8b-dihydro-3aH-indeno[2,1-d][1,2]oxazole
CID 71398410
(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
(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
(3aR,6aS)-3-(2,4,6-trimethylphenyl)-3a,6a-dihydrocyclopenta[d][1,2]oxazol-6-one
CID 10562093
(1S,2S,6R,7R)-5-(2,4,6-trimethylphenyl)-3,9-dioxa-4,8-diazatricyclo[5.2.1.02,6]dec-4-ene
CID 10539146
(4S,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxamide
CID 102186329
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
benzyl (4R,5S)-5-phenyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 98745565
methyl (4R,5R)-5-cyclohexyl-3-(2,4,6-trimethylphenyl)-4,5-dihydro-1,2-oxazole-4-carboxylate
CID 11522756

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol?
The IUPAC name of (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol (CID 10731039) is (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol.
What is the SMILES notation for (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol?
The canonical SMILES for (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol is Cc1cc(C)c(C2=NO[C@@H]3/C(=N/O)C[C@@H](O)[C@H]23)c(C)c1.
What is the InChIKey of (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol?
The InChIKey is MAZUHATYVXEEDJ-WABAEMECSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-7-4-8(2)12(9(3)5-7)14-13-11(18)6-10(16-19)15(13)20-17-14/h4-5,11,13,15,18-19H,6H2,1-3H3/b16-10+/t11-,13-,15-/m1/s1.
What are the key properties of (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol?
(3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol has a molecular weight of 274.32 g/mol, XLogP of 1.93, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4R,6E,6aS)-6-hydroxyimino-3-(2,4,6-trimethylphenyl)-3a,4,5,6a-tetrahydrocyclopenta[d][1,2]oxazol-4-ol is sourced from PubChem (CID 10731039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).