methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate

C24H24F3NO8S — CID 11678316

IUPACmethyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate
SMILESCOC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@]2(c3cccc(OC)c3)c3c(cc(OC)cc3OC)C[C@H]12
InChIInChI=1S/C24H24F3NO8S/c1-32-16-7-5-6-15(10-16)23-12-18(36-37(30,31)24(25,26)27)13-28(22(29)35-4)20(23)9-14-8-17(33-2)11-19(34-3)21(14)23/h5-8,10-12,20H,9,13H2,1-4H3/t20-,23+/m0/s1
InChIKeyCOOFSHIIIKUMNE-NZQKXSOJSA-N
MW543.52 g/mol
LogP3.76
Rot. Bonds6

About methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate

methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate (PubChem CID 11678316) has the molecular formula C24H24F3NO8S and a molecular weight of 543.52 g/mol. Its IUPAC name is methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate.

Molecular Properties

Compound Namemethyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate
PubChem CID11678316
Molecular FormulaC24H24F3NO8S
Molecular Weight543.52 g/mol
Exact Mass543.12
IUPAC Namemethyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate
SMILESCOC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@]2(c3cccc(OC)c3)c3c(cc(OC)cc3OC)C[C@H]12
InChIInChI=1S/C24H24F3NO8S/c1-32-16-7-5-6-15(10-16)23-12-18(36-37(30,31)24(25,26)27)13-28(22(29)35-4)20(23)9-14-8-17(33-2)11-19(34-3)21(14)23/h5-8,10-12,20H,9,13H2,1-4H3/t20-,23+/m0/s1
InChIKeyCOOFSHIIIKUMNE-NZQKXSOJSA-N
XLogP3.76
TPSA100.60 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.52
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate?
The IUPAC name of methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate (CID 11678316) is methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate.
What is the SMILES notation for methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate?
The canonical SMILES for methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate is COC(=O)N1CC(OS(=O)(=O)C(F)(F)F)=C[C@]2(c3cccc(OC)c3)c3c(cc(OC)cc3OC)C[C@H]12.
What is the InChIKey of methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate?
The InChIKey is COOFSHIIIKUMNE-NZQKXSOJSA-N. The full InChI is InChI=1S/C24H24F3NO8S/c1-32-16-7-5-6-15(10-16)23-12-18(36-37(30,31)24(25,26)27)13-28(22(29)35-4)20(23)9-14-8-17(33-2)11-19(34-3)21(14)23/h5-8,10-12,20H,9,13H2,1-4H3/t20-,23+/m0/s1.
What are the key properties of methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate?
methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate has a molecular weight of 543.52 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4aS,9aS)-5,7-dimethoxy-4a-(3-methoxyphenyl)-3-(trifluoromethylsulfonyloxy)-9,9a-dihydro-2H-indeno[2,1-b]pyridine-1-carboxylate is sourced from PubChem (CID 11678316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).