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

C18H22F2O6 — CID 58264648

IUPAC(1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1
InChIInChI=1S/C18H22F2O6/c1-17(5-3-4-6-17)26-15(22)11-9-7-8-10(11)14(21)24-12(8)13(9)25-16(23)18(2,19)20/h8-13H,3-7H2,1-2H3
InChIKeyATKJGYRORZUSPH-UHFFFAOYSA-N
MW372.36 g/mol
LogP2.24
Rot. Bonds4

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

(1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264648) has the molecular formula C18H22F2O6 and a molecular weight of 372.36 g/mol. Its IUPAC name is (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264648
Molecular FormulaC18H22F2O6
Molecular Weight372.36 g/mol
Exact Mass372.14
IUPAC Name(1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1
InChIInChI=1S/C18H22F2O6/c1-17(5-3-4-6-17)26-15(22)11-9-7-8-10(11)14(21)24-12(8)13(9)25-16(23)18(2,19)20/h8-13H,3-7H2,1-2H3
InChIKeyATKJGYRORZUSPH-UHFFFAOYSA-N
XLogP2.24
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.36
LogP ≤ 52.24
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-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264648) is (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCC1.
What is the InChIKey of (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is ATKJGYRORZUSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22F2O6/c1-17(5-3-4-6-17)26-15(22)11-9-7-8-10(11)14(21)24-12(8)13(9)25-16(23)18(2,19)20/h8-13H,3-7H2,1-2H3.
What are the key properties of (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 372.36 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopentyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).