methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate

C35H41F3O7SSi — CID 10930472

IUPACmethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(C[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]2C)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C35H41F3O7SSi/c1-24-15-14-20-31(44-46(40,41)35(36,37)38)34(24,5)23-28-29(42-6)21-25(32(39)43-7)22-30(28)45-47(33(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-22,24H,14-15,23H2,1-7H3/t24-,34+/m0/s1
InChIKeyUNEGPHKVAVQTFR-YUYWZBKDSA-N
MW690.85 g/mol
LogP7.15
Rot. Bonds10

About methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate

methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate (PubChem CID 10930472) has the molecular formula C35H41F3O7SSi and a molecular weight of 690.85 g/mol. Its IUPAC name is methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate.

Molecular Properties

Compound Namemethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate
PubChem CID10930472
Molecular FormulaC35H41F3O7SSi
Molecular Weight690.85 g/mol
Exact Mass690.23
IUPAC Namemethyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate
SMILESCOC(=O)c1cc(OC)c(C[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]2C)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1
InChIInChI=1S/C35H41F3O7SSi/c1-24-15-14-20-31(44-46(40,41)35(36,37)38)34(24,5)23-28-29(42-6)21-25(32(39)43-7)22-30(28)45-47(33(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-22,24H,14-15,23H2,1-7H3/t24-,34+/m0/s1
InChIKeyUNEGPHKVAVQTFR-YUYWZBKDSA-N
XLogP7.15
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.85
LogP ≤ 57.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate?
The IUPAC name of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate (CID 10930472) is methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate.
What is the SMILES notation for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate?
The canonical SMILES for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate is COC(=O)c1cc(OC)c(C[C@@]2(C)C(OS(=O)(=O)C(F)(F)F)=CCC[C@@H]2C)c(O[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)c1.
What is the InChIKey of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate?
The InChIKey is UNEGPHKVAVQTFR-YUYWZBKDSA-N. The full InChI is InChI=1S/C35H41F3O7SSi/c1-24-15-14-20-31(44-46(40,41)35(36,37)38)34(24,5)23-28-29(42-6)21-25(32(39)43-7)22-30(28)45-47(33(2,3)4,26-16-10-8-11-17-26)27-18-12-9-13-19-27/h8-13,16-22,24H,14-15,23H2,1-7H3/t24-,34+/m0/s1.
What are the key properties of methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate?
methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate has a molecular weight of 690.85 g/mol, XLogP of 7.15, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[tert-butyl(diphenyl)silyl]oxy-4-[[(1R,6S)-1,6-dimethyl-2-(trifluoromethylsulfonyloxy)cyclohex-2-en-1-yl]methyl]-5-methoxybenzoate is sourced from PubChem (CID 10930472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).