(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C21H27F3O6 — CID 58892641

IUPAC(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2(F)C3CC4C(OC(=O)C42F)C3OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C21H27F3O6/c1-4-18(3,22)15(25)28-13-12-10-11-14(13)29-16(26)20(11,23)21(12,24)17(27)30-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3
InChIKeyPKYVYMYPHXTQNG-UHFFFAOYSA-N
MW432.44 g/mol
LogP3.29
Rot. Bonds6

About (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892641) has the molecular formula C21H27F3O6 and a molecular weight of 432.44 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892641
Molecular FormulaC21H27F3O6
Molecular Weight432.44 g/mol
Exact Mass432.18
IUPAC Name(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2(F)C3CC4C(OC(=O)C42F)C3OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C21H27F3O6/c1-4-18(3,22)15(25)28-13-12-10-11-14(13)29-16(26)20(11,23)21(12,24)17(27)30-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3
InChIKeyPKYVYMYPHXTQNG-UHFFFAOYSA-N
XLogP3.29
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.44
LogP ≤ 53.29
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) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892641) is (1-ethylcyclopentyl) 6,9-difluoro-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) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2(F)C3CC4C(OC(=O)C42F)C3OC(=O)C(C)(F)CC)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is PKYVYMYPHXTQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3O6/c1-4-18(3,22)15(25)28-13-12-10-11-14(13)29-16(26)20(11,23)21(12,24)17(27)30-19(5-2)8-6-7-9-19/h11-14H,4-10H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 432.44 g/mol, XLogP of 3.29, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 6,9-difluoro-2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).