[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

C25H37F3O6SSi — CID 162418115

IUPAC[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37F3O6SSi/c1-23(2,3)36(8,9)33-14-15-10-17(19-13-18(15)24(19,4)5)22-20(31-6)11-16(12-21(22)32-7)34-35(29,30)25(26,27)28/h10-12,17-19H,13-14H2,1-9H3/t17-,18+,19-/m0/s1
InChIKeyDZCZJNJYZIMWPQ-OTWHNJEPSA-N
MW550.71 g/mol
LogP6.64
Rot. Bonds8

About [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate

[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (PubChem CID 162418115) has the molecular formula C25H37F3O6SSi and a molecular weight of 550.71 g/mol. Its IUPAC name is [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
PubChem CID162418115
Molecular FormulaC25H37F3O6SSi
Molecular Weight550.71 g/mol
Exact Mass550.20
IUPAC Name[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
SMILESCOc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C25H37F3O6SSi/c1-23(2,3)36(8,9)33-14-15-10-17(19-13-18(15)24(19,4)5)22-20(31-6)11-16(12-21(22)32-7)34-35(29,30)25(26,27)28/h10-12,17-19H,13-14H2,1-9H3/t17-,18+,19-/m0/s1
InChIKeyDZCZJNJYZIMWPQ-OTWHNJEPSA-N
XLogP6.64
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 56.64
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'}

Analyze [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate with MolForge

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Related Compounds

2,6,6-Trimethyl-4-(2,4,6-trimethoxyphenyl)bicyclo[3.1.1]hept-2-ene
CID 11834664
[(1S,4S,5S)-4-[4-[butyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155678997
[(1S,4S,5S)-4-[4-[hexyl(dimethyl)silyl]-2,6-dimethoxyphenyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]methanol
CID 155679008
[3-(1-Adamantyl)-5-methoxy-4-(trimethylsilylmethyl)phenyl] trifluoromethanesulfonate
CID 162407443
[2-[(Z)-6-[tert-butyl(diphenyl)silyl]oxy-4-methylhex-4-enyl]-5-methoxyphenyl] trifluoromethanesulfonate
CID 11734717
[4-[(3S)-hept-1-en-3-yl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 146161959
5-Methoxy-2-[2-(4-methoxyphenyl)ethyl]phenyl trifluoromethanesulfonate
CID 11429224
[4-[[Tert-butyl(dimethyl)silyl]oxymethyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate
CID 20634997
[4-[4-[9-[Tert-butyl(dimethyl)silyl]oxynonyl]-7-(methoxymethoxy)-3-methyl-2,4-dihydrochromen-3-yl]phenyl] trifluoromethanesulfonate
CID 22033438
2,2-Dimethyl-7-tert-butyldimethylsilyloxy-2h-chromen-4-yl trifluoromethanesulfonate
CID 59442939
(2,2-diethyl-7-tert-butyldimethylsilyloxy-2H-chromen-4-yl)trifluoromethanesulfonic acid
CID 59442972
[7-[Tert-butyl(dimethyl)silyl]oxy-2,2,5-trimethylchromen-4-yl] trifluoromethanesulfonate
CID 59443047

Frequently Asked Questions

What is the IUPAC name of [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The IUPAC name of [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate (CID 162418115) is [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate.
What is the SMILES notation for [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The canonical SMILES for [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is COc1cc(OS(=O)(=O)C(F)(F)F)cc(OC)c1[C@H]1C=C(CO[Si](C)(C)C(C)(C)C)[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
The InChIKey is DZCZJNJYZIMWPQ-OTWHNJEPSA-N. The full InChI is InChI=1S/C25H37F3O6SSi/c1-23(2,3)36(8,9)33-14-15-10-17(19-13-18(15)24(19,4)5)22-20(31-6)11-16(12-21(22)32-7)34-35(29,30)25(26,27)28/h10-12,17-19H,13-14H2,1-9H3/t17-,18+,19-/m0/s1.
What are the key properties of [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate?
[4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate has a molecular weight of 550.71 g/mol, XLogP of 6.64, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(1S,2S,5S)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-6,6-dimethyl-2-bicyclo[3.1.1]hept-3-enyl]-3,5-dimethoxyphenyl] trifluoromethanesulfonate is sourced from PubChem (CID 162418115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).