2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

C26H28F3O11S- — CID 177111454

About 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate

2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (PubChem CID 177111454) has the molecular formula C26H28F3O11S- and a molecular weight of 605.56 g/mol. Its IUPAC name is 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

Molecular Properties

• Compound Name: 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• PubChem CID: 177111454
• Molecular Formula: C26H28F3O11S-
• Molecular Weight: 605.56 g/mol
• Exact Mass: 605.13
• IUPAC Name: 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4OC(=O)C5C4OC3C5C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CCCC1
• InChI: InChI=1S/C26H29F3O11S/c1-12(2)25(7-3-4-8-25)40-15-11-13(5-6-14(15)26(27,28)29)22(30)38-20-18-16(23(31)36-9-10-41(33,34)35)17-19(37-18)21(20)39-24(17)32/h5-6,11-12,16-21H,3-4,7-10H2,1-2H3,(H,33,34,35)/p-1
• InChIKey: CZKCJSHWICLOPJ-UHFFFAOYSA-M
• XLogP: 2.61
• TPSA: 154.56 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.56
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	0
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 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The IUPAC name of 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate (CID 177111454) is 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate.

What is the SMILES notation for 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The canonical SMILES for 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is CC(C)C1(Oc2cc(C(=O)OC3C4OC(=O)C5C4OC3C5C(=O)OCCS(=O)(=O)[O-])ccc2C(F)(F)F)CCCC1.

What is the InChIKey of 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

The InChIKey is CZKCJSHWICLOPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C26H29F3O11S/c1-12(2)25(7-3-4-8-25)40-15-11-13(5-6-14(15)26(27,28)29)22(30)38-20-18-16(23(31)36-9-10-41(33,34)35)17-19(37-18)21(20)39-24(17)32/h5-6,11-12,16-21H,3-4,7-10H2,1-2H3,(H,33,34,35)/p-1.

What are the key properties of 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate?

2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate has a molecular weight of 605.56 g/mol, XLogP of 2.61, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carbonyl]oxyethanesulfonate is sourced from PubChem (CID 177111454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).