dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate

C41H48FNO8 — CID 91614915

About dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate

dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate (PubChem CID 91614915) has the molecular formula C41H48FNO8 and a molecular weight of 701.83 g/mol. Its IUPAC name is dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate.

Molecular Properties

• Compound Name: dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate
• PubChem CID: 91614915
• Molecular Formula: C41H48FNO8
• Molecular Weight: 701.83 g/mol
• Exact Mass: 701.34
• IUPAC Name: dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate
• SMILES: COC(=O)c1cc2c(cc1C(=O)OC)-c1nc(C(C)C)c(C=C[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)c(-c3ccc(F)cc3)c1CCC2
• InChI: InChI=1S/C41H48FNO8/c1-23(2)36-30(18-17-27-20-28(50-41(6,7)49-27)21-34(44)51-40(3,4)5)35(24-13-15-26(42)16-14-24)29-12-10-11-25-19-32(38(45)47-8)33(39(46)48-9)22-31(25)37(29)43-36/h13-19,22-23,27-28H,10-12,20-21H2,1-9H3/t27-,28-/m1/s1
• InChIKey: ORLJSIFOGDCYDR-VSGBNLITSA-N
• XLogP: 8.40
• TPSA: 110.25 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	701.83
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate?

The IUPAC name of dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate (CID 91614915) is dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate.

What is the SMILES notation for dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate?

The canonical SMILES for dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate is COC(=O)c1cc2c(cc1C(=O)OC)-c1nc(C(C)C)c(C=C[C@@H]3C[C@H](CC(=O)OC(C)(C)C)OC(C)(C)O3)c(-c3ccc(F)cc3)c1CCC2.

What is the InChIKey of dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate?

The InChIKey is ORLJSIFOGDCYDR-VSGBNLITSA-N. The full InChI is InChI=1S/C41H48FNO8/c1-23(2)36-30(18-17-27-20-28(50-41(6,7)49-27)21-34(44)51-40(3,4)5)35(24-13-15-26(42)16-14-24)29-12-10-11-25-19-32(38(45)47-8)33(39(46)48-9)22-31(25)37(29)43-36/h13-19,22-23,27-28H,10-12,20-21H2,1-9H3/t27-,28-/m1/s1.

What are the key properties of dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate?

dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate has a molecular weight of 701.83 g/mol, XLogP of 8.40, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for dimethyl 5-[2-[(4S,6R)-2,2-dimethyl-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,3-dioxan-4-yl]ethenyl]-6-(4-fluorophenyl)-4-propan-2-yl-3-azatricyclo[9.4.0.02,7]pentadeca-1(15),2,4,6,11,13-hexaene-13,14-dicarboxylate is sourced from PubChem (CID 91614915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).