1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate

C42H54F3NO7S — CID 11050997

IUPAC1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C42H54F3NO7S/c1-39(2)28-22-23-40(39,26-54(49,50)46(29-12-7-5-8-13-29)30-14-9-6-10-15-30)36(24-28)53-38(48)41(37(47)52-4)33-16-11-17-34(42(43,44)45)32(33)25-35(41)27-18-20-31(51-3)21-19-27/h11,16-21,28-30,35-36H,5-10,12-15,22-26H2,1-4H3/t28-,35-,36-,40-,41+/m0/s1
InChIKeyCPABAGFNLDWOOW-KLGSQAFESA-N
MW773.96 g/mol
LogP8.50
Rot. Bonds10

About 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate

1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate (PubChem CID 11050997) has the molecular formula C42H54F3NO7S and a molecular weight of 773.96 g/mol. Its IUPAC name is 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate.

Molecular Properties

Compound Name1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate
PubChem CID11050997
Molecular FormulaC42H54F3NO7S
Molecular Weight773.96 g/mol
Exact Mass773.36
IUPAC Name1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate
SMILESCOC(=O)[C@@]1(C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1
InChIInChI=1S/C42H54F3NO7S/c1-39(2)28-22-23-40(39,26-54(49,50)46(29-12-7-5-8-13-29)30-14-9-6-10-15-30)36(24-28)53-38(48)41(37(47)52-4)33-16-11-17-34(42(43,44)45)32(33)25-35(41)27-18-20-31(51-3)21-19-27/h11,16-21,28-30,35-36H,5-10,12-15,22-26H2,1-4H3/t28-,35-,36-,40-,41+/m0/s1
InChIKeyCPABAGFNLDWOOW-KLGSQAFESA-N
XLogP8.50
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.96
LogP ≤ 58.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate?
The IUPAC name of 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate (CID 11050997) is 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate.
What is the SMILES notation for 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate?
The canonical SMILES for 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate is COC(=O)[C@@]1(C(=O)O[C@H]2C[C@@H]3CC[C@@]2(CS(=O)(=O)N(C2CCCCC2)C2CCCCC2)C3(C)C)c2cccc(C(F)(F)F)c2C[C@H]1c1ccc(OC)cc1.
What is the InChIKey of 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate?
The InChIKey is CPABAGFNLDWOOW-KLGSQAFESA-N. The full InChI is InChI=1S/C42H54F3NO7S/c1-39(2)28-22-23-40(39,26-54(49,50)46(29-12-7-5-8-13-29)30-14-9-6-10-15-30)36(24-28)53-38(48)41(37(47)52-4)33-16-11-17-34(42(43,44)45)32(33)25-35(41)27-18-20-31(51-3)21-19-27/h11,16-21,28-30,35-36H,5-10,12-15,22-26H2,1-4H3/t28-,35-,36-,40-,41+/m0/s1.
What are the key properties of 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate?
1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate has a molecular weight of 773.96 g/mol, XLogP of 8.50, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O'-[(1R,2S,4S)-1-(dicyclohexylsulfamoylmethyl)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] 1-O-methyl (1S,2S)-2-(4-methoxyphenyl)-4-(trifluoromethyl)-2,3-dihydroindene-1,1-dicarboxylate is sourced from PubChem (CID 11050997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).