4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

C23H29F3O12S — CID 154598504

About 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (PubChem CID 154598504) has the molecular formula C23H29F3O12S and a molecular weight of 586.53 g/mol. Its IUPAC name is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

Molecular Properties

• Compound Name: 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• PubChem CID: 154598504
• Molecular Formula: C23H29F3O12S
• Molecular Weight: 586.53 g/mol
• Exact Mass: 586.13
• IUPAC Name: 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
• SMILES: CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CCCC1
• InChI: InChI=1S/C23H29F3O12S/c1-2-22(8-3-4-9-22)38-21(30)15-14-16-19(37-20(14)29)18(17(15)36-16)35-13(28)6-5-12(27)34-10-7-11(24)23(25,26)39(31,32)33/h11,14-19H,2-10H2,1H3,(H,31,32,33)
• InChIKey: IUGOMAVCIOISLO-UHFFFAOYSA-N
• XLogP: 1.64
• TPSA: 168.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.53
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The IUPAC name of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid (CID 154598504) is 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid.

What is the SMILES notation for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The canonical SMILES for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)CCC(=O)OCCC(F)C(F)(F)S(=O)(=O)O)CCCC1.

What is the InChIKey of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

The InChIKey is IUGOMAVCIOISLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F3O12S/c1-2-22(8-3-4-9-22)38-21(30)15-14-16-19(37-20(14)29)18(17(15)36-16)35-13(28)6-5-12(27)34-10-7-11(24)23(25,26)39(31,32)33/h11,14-19H,2-10H2,1H3,(H,31,32,33).

What are the key properties of 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid?

4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid has a molecular weight of 586.53 g/mol, XLogP of 1.64, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-4-oxobutanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid is sourced from PubChem (CID 154598504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).