[(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate

C25H31F3O4 — CID 138514636

About [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate

[(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate (PubChem CID 138514636) has the molecular formula C25H31F3O4 and a molecular weight of 452.51 g/mol. Its IUPAC name is [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate.

Molecular Properties

• Compound Name: [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate
• PubChem CID: 138514636
• Molecular Formula: C25H31F3O4
• Molecular Weight: 452.51 g/mol
• Exact Mass: 452.22
• IUPAC Name: [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate
• SMILES: Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1OC(=O)C(C1C=CC(C)C1)C(C)C(F)(F)F
• InChI: InChI=1S/C25H31F3O4/c1-14-8-9-18(10-14)21(16(3)25(26,27)28)23(29)32-22-19(12-20-13-30-24(22)31-20)11-17-7-5-4-6-15(17)2/h4-9,14,16,18-22,24H,10-13H2,1-3H3/t14?,16?,18?,19?,20-,21?,22?,24+/m0/s1
• InChIKey: KEWHRIUIFATICL-RFCJRQFXSA-N
• XLogP: 5.24
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.51
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate?

The IUPAC name of [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate (CID 138514636) is [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate.

What is the SMILES notation for [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate?

The canonical SMILES for [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate is Cc1ccccc1CC1C[C@H]2CO[C@H](O2)C1OC(=O)C(C1C=CC(C)C1)C(C)C(F)(F)F.

What is the InChIKey of [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate?

The InChIKey is KEWHRIUIFATICL-RFCJRQFXSA-N. The full InChI is InChI=1S/C25H31F3O4/c1-14-8-9-18(10-14)21(16(3)25(26,27)28)23(29)32-22-19(12-20-13-30-24(22)31-20)11-17-7-5-4-6-15(17)2/h4-9,14,16,18-22,24H,10-13H2,1-3H3/t14?,16?,18?,19?,20-,21?,22?,24+/m0/s1.

What are the key properties of [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate?

[(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate has a molecular weight of 452.51 g/mol, XLogP of 5.24, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,5R)-3-[(2-methylphenyl)methyl]-6,8-dioxabicyclo[3.2.1]octan-4-yl] 4,4,4-trifluoro-3-methyl-2-(4-methylcyclopent-2-en-1-yl)butanoate is sourced from PubChem (CID 138514636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).