[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

C36H41F3O6SSi — CID 10580460

IUPAC[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(OC)c2cc(OS(=O)(=O)C(F)(F)F)c(CCC/C(C)=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12
InChIInChI=1S/C36H41F3O6SSi/c1-26(22-23-44-47(35(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29)14-13-15-27-24-30-31(33(43-6)21-20-32(30)42-5)25-34(27)45-46(40,41)36(37,38)39/h7-12,16-22,24-25H,13-15,23H2,1-6H3/b26-22-
InChIKeyJLVSTNWALPDDCO-ROMGYVFFSA-N
MW686.87 g/mol
LogP7.93
Rot. Bonds13

About [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate

[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (PubChem CID 10580460) has the molecular formula C36H41F3O6SSi and a molecular weight of 686.87 g/mol. Its IUPAC name is [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
PubChem CID10580460
Molecular FormulaC36H41F3O6SSi
Molecular Weight686.87 g/mol
Exact Mass686.23
IUPAC Name[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
SMILESCOc1ccc(OC)c2cc(OS(=O)(=O)C(F)(F)F)c(CCC/C(C)=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12
InChIInChI=1S/C36H41F3O6SSi/c1-26(22-23-44-47(35(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29)14-13-15-27-24-30-31(33(43-6)21-20-32(30)42-5)25-34(27)45-46(40,41)36(37,38)39/h7-12,16-22,24-25H,13-15,23H2,1-6H3/b26-22-
InChIKeyJLVSTNWALPDDCO-ROMGYVFFSA-N
XLogP7.93
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.87
LogP ≤ 57.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

(1S)-1,6,8-trimethoxy-9-(4-methoxyphenyl)-7-[(4R)-2,4,9-trimethoxy-3-(4-methoxyphenyl)-5,6-dihydro-4H-phenalen-1-yl]-2,3-dihydro-1H-phenalene
CID 163044374
[2-[3-Methoxy-4-(2-methoxynaphthalen-1-yl)naphthalen-2-yl]phenyl] trifluoromethanesulfonate
CID 58589894
2'-Methoxy-2-trifluoromethanesulfonyloxy-1,1'-binaphthalene
CID 71533841
(8-Methoxyphenanthren-9-yl) trifluoromethanesulfonate
CID 15466571
[7-Methoxy-1-[7-methoxy-2-(trifluoromethylsulfonyloxy)naphthalen-1-yl]naphthalen-2-yl] trifluoromethanesulfonate
CID 23024166
(3-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10252223
(5-Methoxy-2-phenanthren-9-ylphenyl) trifluoromethanesulfonate
CID 10320577
[2-(7,8-Dimethoxyphenanthren-1-yl)-5-methoxyphenyl] trifluoromethanesulfonate
CID 10791291
[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]naphthalen-2-yl] trifluoromethanesulfonate
CID 11006681
(1,8-Dimethoxyanthracen-9-yl) trifluoromethanesulfonate
CID 15419856
7-Methoxy-1-(trimethylsilyl)naphthalen-2-yl trifluoromethanesulfonate
CID 15941865
[7-acetyl-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxypropyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate
CID 24874028

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The IUPAC name of [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate (CID 10580460) is [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate.
What is the SMILES notation for [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The canonical SMILES for [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is COc1ccc(OC)c2cc(OS(=O)(=O)C(F)(F)F)c(CCC/C(C)=C\CO[Si](c3ccccc3)(c3ccccc3)C(C)(C)C)cc12.
What is the InChIKey of [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
The InChIKey is JLVSTNWALPDDCO-ROMGYVFFSA-N. The full InChI is InChI=1S/C36H41F3O6SSi/c1-26(22-23-44-47(35(2,3)4,28-16-9-7-10-17-28)29-18-11-8-12-19-29)14-13-15-27-24-30-31(33(43-6)21-20-32(30)42-5)25-34(27)45-46(40,41)36(37,38)39/h7-12,16-22,24-25H,13-15,23H2,1-6H3/b26-22-.
What are the key properties of [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate?
[3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate has a molecular weight of 686.87 g/mol, XLogP of 7.93, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5,8-dimethoxynaphthalen-2-yl] trifluoromethanesulfonate is sourced from PubChem (CID 10580460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).