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

C30H29F3O8 — CID 177111657

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

phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 177111657) has the molecular formula C30H29F3O8 and a molecular weight of 574.55 g/mol. Its IUPAC name is phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

• Compound Name: phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• PubChem CID: 177111657
• Molecular Formula: C30H29F3O8
• Molecular Weight: 574.55 g/mol
• Exact Mass: 574.18
• IUPAC Name: phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
• SMILES: CC(C)C1(Oc2cc(C(=O)OC3C4OC(=O)C5C4OC3C5C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCC1
• InChI: InChI=1S/C30H29F3O8/c1-15(2)29(12-6-7-13-29)41-19-14-16(10-11-18(19)30(31,32)33)26(34)39-24-22-20(21-23(38-22)25(24)40-28(21)36)27(35)37-17-8-4-3-5-9-17/h3-5,8-11,14-15,20-25H,6-7,12-13H2,1-2H3
• InChIKey: AEKOKGKBHWHIKG-UHFFFAOYSA-N
• XLogP: 5.12
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.55
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 177111657) is phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

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

The canonical SMILES for phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(C)C1(Oc2cc(C(=O)OC3C4OC(=O)C5C4OC3C5C(=O)Oc3ccccc3)ccc2C(F)(F)F)CCCC1.

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

The InChIKey is AEKOKGKBHWHIKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3O8/c1-15(2)29(12-6-7-13-29)41-19-14-16(10-11-18(19)30(31,32)33)26(34)39-24-22-20(21-23(38-22)25(24)40-28(21)36)27(35)37-17-8-4-3-5-9-17/h3-5,8-11,14-15,20-25H,6-7,12-13H2,1-2H3.

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

phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 574.55 g/mol, XLogP of 5.12, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for phenyl 5-oxo-2-[3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoyl]oxy-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 177111657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).