4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

C46H56F6N2O10 — CID 161450382

About 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate

4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (PubChem CID 161450382) has the molecular formula C46H56F6N2O10 and a molecular weight of 910.95 g/mol. Its IUPAC name is 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.

Molecular Properties

• Compound Name: 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
• PubChem CID: 161450382
• Molecular Formula: C46H56F6N2O10
• Molecular Weight: 910.95 g/mol
• Exact Mass: 910.38
• IUPAC Name: 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate
• SMILES: CCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)OC12CCC(OCC(F)(F)F)CC2.Cc1cc(C)c(C2=C(O)C3(CCC(OCC(F)(F)F)CC3)OC2=O)cc1C
• InChI: InChI=1S/C23H28F3NO5.C20H23F3O4.C3H5NO/c1-5-27-21(29)31-19-18(17-11-14(3)13(2)10-15(17)4)20(28)32-22(19)8-6-16(7-9-22)30-12-23(24,25)26;1-11-8-13(3)15(9-12(11)2)16-17(24)19(27-18(16)25)6-4-14(5-7-19)26-10-20(21,22)23;1-2-4-3-5/h10-11,16H,5-9,12H2,1-4H3,(H,27,29);8-9,14,24H,4-7,10H2,1-3H3;2H2,1H3
• InChIKey: WALKDEHISAGUSE-UHFFFAOYSA-N
• XLogP: 9.93
• TPSA: 159.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	910.95
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?

The IUPAC name of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate (CID 161450382) is 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate.

What is the SMILES notation for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?

The canonical SMILES for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is CCN=C=O.CCNC(=O)OC1=C(c2cc(C)c(C)cc2C)C(=O)OC12CCC(OCC(F)(F)F)CC2.Cc1cc(C)c(C2=C(O)C3(CCC(OCC(F)(F)F)CC3)OC2=O)cc1C.

What is the InChIKey of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?

The InChIKey is WALKDEHISAGUSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F3NO5.C20H23F3O4.C3H5NO/c1-5-27-21(29)31-19-18(17-11-14(3)13(2)10-15(17)4)20(28)32-22(19)8-6-16(7-9-22)30-12-23(24,25)26;1-11-8-13(3)15(9-12(11)2)16-17(24)19(27-18(16)25)6-4-14(5-7-19)26-10-20(21,22)23;1-2-4-3-5/h10-11,16H,5-9,12H2,1-4H3,(H,27,29);8-9,14,24H,4-7,10H2,1-3H3;2H2,1H3.

What are the key properties of 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate?

4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate has a molecular weight of 910.95 g/mol, XLogP of 9.93, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-2-one;isocyanatoethane;[2-oxo-8-(2,2,2-trifluoroethoxy)-3-(2,4,5-trimethylphenyl)-1-oxaspiro[4.5]dec-3-en-4-yl] N-ethylcarbamate is sourced from PubChem (CID 161450382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).