2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

C25H27F3O10S — CID 177111656

About 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid

2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (PubChem CID 177111656) has the molecular formula C25H27F3O10S and a molecular weight of 576.54 g/mol. Its IUPAC name is 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

Molecular Properties

• Compound Name: 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
• PubChem CID: 177111656
• Molecular Formula: C25H27F3O10S
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.13
• IUPAC Name: 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid
• SMILES: CC1(Oc2cc(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OCCS(=O)(=O)O)ccc2C(F)(F)F)CCCC1
• InChI: InChI=1S/C25H27F3O10S/c1-24(6-2-3-7-24)38-16-10-12(4-5-15(16)25(26,27)28)21(29)36-19-13-11-14-18(23(31)37-20(14)19)17(13)22(30)35-8-9-39(32,33)34/h4-5,10,13-14,17-20H,2-3,6-9,11H2,1H3,(H,32,33,34)
• InChIKey: SHQZFLPXRMXSCR-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 142.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	3.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?

The IUPAC name of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid (CID 177111656) is 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid.

What is the SMILES notation for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?

The canonical SMILES for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is CC1(Oc2cc(C(=O)OC3C4CC5C3OC(=O)C5C4C(=O)OCCS(=O)(=O)O)ccc2C(F)(F)F)CCCC1.

What is the InChIKey of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?

The InChIKey is SHQZFLPXRMXSCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3O10S/c1-24(6-2-3-7-24)38-16-10-12(4-5-15(16)25(26,27)28)21(29)36-19-13-11-14-18(23(31)37-20(14)19)17(13)22(30)35-8-9-39(32,33)34/h4-5,10,13-14,17-20H,2-3,6-9,11H2,1H3,(H,32,33,34).

What are the key properties of 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid?

2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid has a molecular weight of 576.54 g/mol, XLogP of 3.18, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[3-(1-methylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonic acid is sourced from PubChem (CID 177111656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).