2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate

C23H33F3O6 — CID 88872570

IUPAC2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=CC(C)(C(=O)OC1C2CC(C(C)C2C(=O)OCC(F)(F)F)C1OC=O)C(C)(C)C
InChIInChI=1S/C23H33F3O6/c1-12(2)9-22(7,21(4,5)6)20(29)32-18-15-8-14(17(18)31-11-27)13(3)16(15)19(28)30-10-23(24,25)26/h9,11,13-18H,8,10H2,1-7H3
InChIKeyGMROVCZRUTZZKX-UHFFFAOYSA-N
MW462.51 g/mol
LogP4.47
Rot. Bonds7

About 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate

2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 88872570) has the molecular formula C23H33F3O6 and a molecular weight of 462.51 g/mol. Its IUPAC name is 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID88872570
Molecular FormulaC23H33F3O6
Molecular Weight462.51 g/mol
Exact Mass462.22
IUPAC Name2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)=CC(C)(C(=O)OC1C2CC(C(C)C2C(=O)OCC(F)(F)F)C1OC=O)C(C)(C)C
InChIInChI=1S/C23H33F3O6/c1-12(2)9-22(7,21(4,5)6)20(29)32-18-15-8-14(17(18)31-11-27)13(3)16(15)19(28)30-10-23(24,25)26/h9,11,13-18H,8,10H2,1-7H3
InChIKeyGMROVCZRUTZZKX-UHFFFAOYSA-N
XLogP4.47
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate (CID 88872570) is 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate is CC(C)=CC(C)(C(=O)OC1C2CC(C(C)C2C(=O)OCC(F)(F)F)C1OC=O)C(C)(C)C.
What is the InChIKey of 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is GMROVCZRUTZZKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33F3O6/c1-12(2)9-22(7,21(4,5)6)20(29)32-18-15-8-14(17(18)31-11-27)13(3)16(15)19(28)30-10-23(24,25)26/h9,11,13-18H,8,10H2,1-7H3.
What are the key properties of 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate?
2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 4.47, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoroethyl 6-(2-tert-butyl-2,4-dimethylpent-3-enoyl)oxy-5-formyloxy-3-methylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 88872570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).