[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate

C29H41F3O4S — CID 42637946

About [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate

[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate (PubChem CID 42637946) has the molecular formula C29H41F3O4S and a molecular weight of 542.70 g/mol. Its IUPAC name is [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate
• PubChem CID: 42637946
• Molecular Formula: C29H41F3O4S
• Molecular Weight: 542.70 g/mol
• Exact Mass: 542.27
• IUPAC Name: [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate
• SMILES: CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(OS(=O)(=O)C(F)(F)F)c(C)c(C)c2O1
• InChI: InChI=1S/C29H41F3O4S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(23(5)24(6)27(25)35-28)36-37(33,34)29(30,31)32/h11,13,15,19H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+
• InChIKey: KVMNPANYHMAUJK-NTZRDTQNSA-N
• XLogP: 8.81
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.70
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'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 [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate?

The IUPAC name of [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate (CID 42637946) is [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate.

What is the SMILES notation for [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate?

The canonical SMILES for [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate is CC(C)=CCC/C(C)=C/CC/C(C)=C/CCC1(C)CCc2cc(OS(=O)(=O)C(F)(F)F)c(C)c(C)c2O1.

What is the InChIKey of [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate?

The InChIKey is KVMNPANYHMAUJK-NTZRDTQNSA-N. The full InChI is InChI=1S/C29H41F3O4S/c1-20(2)11-8-12-21(3)13-9-14-22(4)15-10-17-28(7)18-16-25-19-26(23(5)24(6)27(25)35-28)36-37(33,34)29(30,31)32/h11,13,15,19H,8-10,12,14,16-18H2,1-7H3/b21-13+,22-15+.

What are the key properties of [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate?

[2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate has a molecular weight of 542.70 g/mol, XLogP of 8.81, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2,7,8-trimethyl-2-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-3,4-dihydrochromen-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 42637946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).