(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C20H27FO7 — CID 58892636

IUPAC(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C20H27FO7/c1-4-19(3,21)18(24)27-15-13-11(10-12(25-13)14(15)26-16(10)22)17(23)28-20(5-2)8-6-7-9-20/h10-15H,4-9H2,1-3H3
InChIKeyQZCOYABLCYOIHF-UHFFFAOYSA-N
MW398.43 g/mol
LogP2.24
Rot. Bonds6

About (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58892636) has the molecular formula C20H27FO7 and a molecular weight of 398.43 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58892636
Molecular FormulaC20H27FO7
Molecular Weight398.43 g/mol
Exact Mass398.17
IUPAC Name(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)C(C)(F)CC)CCCC1
InChIInChI=1S/C20H27FO7/c1-4-19(3,21)18(24)27-15-13-11(10-12(25-13)14(15)26-16(10)22)17(23)28-20(5-2)8-6-7-9-20/h10-15H,4-9H2,1-3H3
InChIKeyQZCOYABLCYOIHF-UHFFFAOYSA-N
XLogP2.24
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.43
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58892636) is (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3OC4C(OC(=O)C42)C3OC(=O)C(C)(F)CC)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is QZCOYABLCYOIHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27FO7/c1-4-19(3,21)18(24)27-15-13-11(10-12(25-13)14(15)26-16(10)22)17(23)28-20(5-2)8-6-7-9-20/h10-15H,4-9H2,1-3H3.
What are the key properties of (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 398.43 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-(2-fluoro-2-methylbutanoyl)oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58892636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).