(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C23H33FO6 — CID 58892653

IUPAC(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3C(=O)OC4C3CC2C4(CC)OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C23H33FO6/c1-5-21(4,24)20(27)30-23(7-3)14-12-13-15(18(25)28-17(13)23)16(14)19(26)29-22(6-2)10-8-9-11-22/h13-17H,5-12H2,1-4H3
InChIKeyGFLXTOUTPUUJFD-UHFFFAOYSA-N
MW424.51 g/mol
LogP3.89
Rot. Bonds7

About (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892653) has the molecular formula C23H33FO6 and a molecular weight of 424.51 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892653
Molecular FormulaC23H33FO6
Molecular Weight424.51 g/mol
Exact Mass424.23
IUPAC Name(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3C(=O)OC4C3CC2C4(CC)OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C23H33FO6/c1-5-21(4,24)20(27)30-23(7-3)14-12-13-15(18(25)28-17(13)23)16(14)19(26)29-22(6-2)10-8-9-11-22/h13-17H,5-12H2,1-4H3
InChIKeyGFLXTOUTPUUJFD-UHFFFAOYSA-N
XLogP3.89
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.51
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892653) is (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3C(=O)OC4C3CC2C4(CC)OC(=O)C(C)(F)CC)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is GFLXTOUTPUUJFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33FO6/c1-5-21(4,24)20(27)30-23(7-3)14-12-13-15(18(25)28-17(13)23)16(14)19(26)29-22(6-2)10-8-9-11-22/h13-17H,5-12H2,1-4H3.
What are the key properties of (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 424.51 g/mol, XLogP of 3.89, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-ethyl-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).