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

C22H28F2O8 — CID 58264651

IUPAC[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/C22H28F2O8/c1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24/h11-12,14-17H,3-10H2,1-2H3
InChIKeyRDDRHMYAAJXBPQ-UHFFFAOYSA-N
MW458.45 g/mol
LogP2.56
Rot. Bonds7

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

[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 58264651) has the molecular formula C22H28F2O8 and a molecular weight of 458.45 g/mol. Its IUPAC name is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID58264651
Molecular FormulaC22H28F2O8
Molecular Weight458.45 g/mol
Exact Mass458.18
IUPAC Name[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1
InChIInChI=1S/C22H28F2O8/c1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24/h11-12,14-17H,3-10H2,1-2H3
InChIKeyRDDRHMYAAJXBPQ-UHFFFAOYSA-N
XLogP2.56
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 58264651) is [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)COC(=O)C2C3CC4C(OC(=O)C42)C3OC(=O)C(C)(F)F)CCCCC1.
What is the InChIKey of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is RDDRHMYAAJXBPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F2O8/c1-3-22(7-5-4-6-8-22)32-13(25)10-29-18(26)14-11-9-12-15(14)19(27)30-16(12)17(11)31-20(28)21(2,23)24/h11-12,14-17H,3-10H2,1-2H3.
What are the key properties of [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 458.45 g/mol, XLogP of 2.56, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 58264651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).