[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate

C26H37F3O7S — CID 66575383

IUPAC[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H37F3O7S/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-23-24(34-17-32-5)15-22(16-25(23)35-18-33-6)36-37(30,31)26(27,28)29/h9,11,13,15-16H,7-8,10,12,14,17-18H2,1-6H3/b20-11+,21-13+
InChIKeyWWTIRDWEAZRRAZ-VZLKJUJQSA-N
MW550.64 g/mol
LogP6.84
Rot. Bonds16

About [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate

[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate (PubChem CID 66575383) has the molecular formula C26H37F3O7S and a molecular weight of 550.64 g/mol. Its IUPAC name is [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
PubChem CID66575383
Molecular FormulaC26H37F3O7S
Molecular Weight550.64 g/mol
Exact Mass550.22
IUPAC Name[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate
SMILESCOCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C
InChIInChI=1S/C26H37F3O7S/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-23-24(34-17-32-5)15-22(16-25(23)35-18-33-6)36-37(30,31)26(27,28)29/h9,11,13,15-16H,7-8,10,12,14,17-18H2,1-6H3/b20-11+,21-13+
InChIKeyWWTIRDWEAZRRAZ-VZLKJUJQSA-N
XLogP6.84
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.64
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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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Related Compounds

1-[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-2-hydroxy-4,6-bis(methoxymethoxy)phenyl]ethanone
CID 11794855
2-(3,7-dimethylocta-2,6-dienyl)-1,3-bis(methoxymethoxy)-5-[2-(4-nitrophenyl)ethenyl]benzene
CID 68976094
[4-formyl-3-(methoxymethoxy)-5-methylphenyl] trifluoromethanesulfonate
CID 88935923
[2-(3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl)-4-sulfooxyphenyl] hydrogen sulfate
CID 74052312
[3-[(2E)-3,7-dimethylocta-2,6-dienyl]-4-hydroxy-5-methoxyphenyl] hydrogen sulfate
CID 56589442
1-(methoxymethoxy)-4-methyl-2-prop-2-enyl-5-[(2Z,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]benzene
CID 90362259
3-[(2E,6E,10E,14E,18E)-3,7,11,15,19,23-hexamethyltetracosa-2,6,10,14,18,22-hexaenyl]-4-hydroxy-5-methoxybenzoic acid
CID 5280776
[4-hydroxy-3-[(2E,6E,10E,14E,18E,22E,26E)-3,7,11,15,19,23,27,31-octamethyldotriaconta-2,6,10,14,18,22,26,30-octaenyl]phenyl] hydrogen sulfate
CID 10078671
2-[(2E)-3,7-dimethylocta-2,6-dienyl]-5-ethyl-1,3-dimethoxybenzene
CID 167459397
[3-(acetyloxymethoxy)-2-(3,7-dimethylocta-2,6-dienyl)-5-pentylphenoxy]methyl acetate
CID 156751518
sodium [3-[(2E,6E,10E,14E,18E,22E)-3,7,11,15,19,23,27-heptamethyloctacosa-2,6,10,14,18,22,26-heptaenyl]-4-hydroxyphenyl] sulfate
CID 44593674
tert-butyl-[(2E,6E)-8-[4-(iodomethyl)-2,6-bis(methoxymethoxy)phenyl]-2,6-dimethylocta-2,6-dienoxy]-diphenylsilane
CID 67268189

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate (CID 66575383) is [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate is COCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OCOC)c1C/C=C(\C)CC/C=C(\C)CCC=C(C)C.
What is the InChIKey of [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate?
The InChIKey is WWTIRDWEAZRRAZ-VZLKJUJQSA-N. The full InChI is InChI=1S/C26H37F3O7S/c1-19(2)9-7-10-20(3)11-8-12-21(4)13-14-23-24(34-17-32-5)15-22(16-25(23)35-18-33-6)36-37(30,31)26(27,28)29/h9,11,13,15-16H,7-8,10,12,14,17-18H2,1-6H3/b20-11+,21-13+.
What are the key properties of [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate?
[3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate has a molecular weight of 550.64 g/mol, XLogP of 6.84, 16 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(methoxymethoxy)-4-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 66575383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).