(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C19H24F2O6 — CID 58264666

IUPAC(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1
InChIInChI=1S/C19H24F2O6/c1-3-19(6-4-5-7-19)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)18(2,20)21/h9-14H,3-8H2,1-2H3
InChIKeyBECLHOUPEFUHDB-UHFFFAOYSA-N
MW386.39 g/mol
LogP2.63
Rot. Bonds5

About (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264666) has the molecular formula C19H24F2O6 and a molecular weight of 386.39 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264666
Molecular FormulaC19H24F2O6
Molecular Weight386.39 g/mol
Exact Mass386.15
IUPAC Name(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1
InChIInChI=1S/C19H24F2O6/c1-3-19(6-4-5-7-19)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)18(2,20)21/h9-14H,3-8H2,1-2H3
InChIKeyBECLHOUPEFUHDB-UHFFFAOYSA-N
XLogP2.63
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.39
LogP ≤ 52.63
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-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264666) is (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.
What is the InChIKey of (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is BECLHOUPEFUHDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F2O6/c1-3-19(6-4-5-7-19)27-16(23)12-10-8-9-11(12)15(22)25-13(9)14(10)26-17(24)18(2,20)21/h9-14H,3-8H2,1-2H3.
What are the key properties of (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 386.39 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).