[4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

C23H35F3O5SSi2 — CID 155724374

About [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate

[4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (PubChem CID 155724374) has the molecular formula C23H35F3O5SSi2 and a molecular weight of 536.76 g/mol. Its IUPAC name is [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
• PubChem CID: 155724374
• Molecular Formula: C23H35F3O5SSi2
• Molecular Weight: 536.76 g/mol
• Exact Mass: 536.17
• IUPAC Name: [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate
• SMILES: C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C
• InChI: InChI=1S/C23H35F3O5SSi2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26/h12-14,18-19H,1,10-11H2,2-9H3/t18-,19-/m0/s1
• InChIKey: FYYKBBMRNMQGGH-OALUTQOASA-N
• XLogP: 7.36
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.76
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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 [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The IUPAC name of [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate (CID 155724374) is [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate.

What is the SMILES notation for [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The canonical SMILES for [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is C=C(C)[C@@H]1CCC(C)=C[C@@H]1c1c(O[Si](C)(C)C)cc(OS(=O)(=O)C(F)(F)F)cc1O[Si](C)(C)C.

What is the InChIKey of [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

The InChIKey is FYYKBBMRNMQGGH-OALUTQOASA-N. The full InChI is InChI=1S/C23H35F3O5SSi2/c1-15(2)18-11-10-16(3)12-19(18)22-20(30-33(4,5)6)13-17(14-21(22)31-34(7,8)9)29-32(27,28)23(24,25)26/h12-14,18-19H,1,10-11H2,2-9H3/t18-,19-/m0/s1.

What are the key properties of [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate?

[4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate has a molecular weight of 536.76 g/mol, XLogP of 7.36, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(1S,6R)-3-methyl-6-prop-1-en-2-ylcyclohex-2-en-1-yl]-3,5-bis(trimethylsilyloxy)phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 155724374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).