[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate

C24H31F3O6S — CID 126761405

IUPAC[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@]23CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C3CC=O)C1
InChIInChI=1S/C24H31F3O6S/c1-15(29)32-17-5-8-20(2)16(13-17)14-23(20)11-10-22(4)19(33-34(30,31)24(25,26)27)6-9-21(22,3)18(23)7-12-28/h6,12,14,17-18H,5,7-11,13H2,1-4H3/t17-,18?,20-,21-,22+,23+/m0/s1
InChIKeyUNNGPOUABHYJOG-MFRHMOEASA-N
MW504.57 g/mol
LogP5.20
Rot. Bonds5

About [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate

[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate (PubChem CID 126761405) has the molecular formula C24H31F3O6S and a molecular weight of 504.57 g/mol. Its IUPAC name is [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate.

Molecular Properties

Compound Name[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate
PubChem CID126761405
Molecular FormulaC24H31F3O6S
Molecular Weight504.57 g/mol
Exact Mass504.18
IUPAC Name[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate
SMILESCC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@]23CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C3CC=O)C1
InChIInChI=1S/C24H31F3O6S/c1-15(29)32-17-5-8-20(2)16(13-17)14-23(20)11-10-22(4)19(33-34(30,31)24(25,26)27)6-9-21(22,3)18(23)7-12-28/h6,12,14,17-18H,5,7-11,13H2,1-4H3/t17-,18?,20-,21-,22+,23+/m0/s1
InChIKeyUNNGPOUABHYJOG-MFRHMOEASA-N
XLogP5.20
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.57
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate?
The IUPAC name of [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate (CID 126761405) is [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate.
What is the SMILES notation for [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate?
The canonical SMILES for [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate is CC(=O)O[C@H]1CC[C@@]2(C)C(=C[C@@]23CC[C@]2(C)C(OS(=O)(=O)C(F)(F)F)=CC[C@@]2(C)C3CC=O)C1.
What is the InChIKey of [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate?
The InChIKey is UNNGPOUABHYJOG-MFRHMOEASA-N. The full InChI is InChI=1S/C24H31F3O6S/c1-15(29)32-17-5-8-20(2)16(13-17)14-23(20)11-10-22(4)19(33-34(30,31)24(25,26)27)6-9-21(22,3)18(23)7-12-28/h6,12,14,17-18H,5,7-11,13H2,1-4H3/t17-,18?,20-,21-,22+,23+/m0/s1.
What are the key properties of [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate?
[(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate has a molecular weight of 504.57 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3'S,3aS,6R,6'S,7aS)-3a,6',7a-trimethyl-7-(2-oxoethyl)-3-(trifluoromethylsulfonyloxy)spiro[1,4,5,7-tetrahydroindene-6,7'-bicyclo[4.2.0]oct-1(8)-ene]-3'-yl] acetate is sourced from PubChem (CID 126761405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).