[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate

C23H35F3O4SSi — CID 146020457

About [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate

[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate (PubChem CID 146020457) has the molecular formula C23H35F3O4SSi and a molecular weight of 492.68 g/mol. Its IUPAC name is [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate
• PubChem CID: 146020457
• Molecular Formula: C23H35F3O4SSi
• Molecular Weight: 492.68 g/mol
• Exact Mass: 492.20
• IUPAC Name: [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate
• SMILES: CC(C)[Si](O[C@@H]1[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C
• InChI: InChI=1S/C23H35F3O4SSi/c1-13(2)32(14(3)4,15(5)6)30-21-17-11-16(29-31(27,28)23(24,25)26)12-18(21)20-8-7-19(17)22(20)9-10-22/h7-8,11,13-15,17-21H,9-10,12H2,1-6H3/t17-,18-,19+,20-,21-/m1/s1
• InChIKey: WAIPUPGKJXMIEV-YMQHIKHWSA-N
• XLogP: 6.53
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.68
LogP ≤ 5	6.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate?

The IUPAC name of [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate (CID 146020457) is [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate.

What is the SMILES notation for [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate?

The canonical SMILES for [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate is CC(C)[Si](O[C@@H]1[C@@H]2C=C(OS(=O)(=O)C(F)(F)F)C[C@@H]1[C@H]1C=C[C@@H]2C12CC2)(C(C)C)C(C)C.

What is the InChIKey of [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate?

The InChIKey is WAIPUPGKJXMIEV-YMQHIKHWSA-N. The full InChI is InChI=1S/C23H35F3O4SSi/c1-13(2)32(14(3)4,15(5)6)30-21-17-11-16(29-31(27,28)23(24,25)26)12-18(21)20-8-7-19(17)22(20)9-10-22/h7-8,11,13-15,17-21H,9-10,12H2,1-6H3/t17-,18-,19+,20-,21-/m1/s1.

What are the key properties of [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate?

[(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate has a molecular weight of 492.68 g/mol, XLogP of 6.53, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1'R,2'R,5'S,6'S,10'S)-10'-tri(propan-2-yl)silyloxyspiro[cyclopropane-1,11'-tricyclo[4.3.1.12,5]undeca-3,7-diene]-8'-yl] trifluoromethanesulfonate is sourced from PubChem (CID 146020457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).