cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C21H23F3O8 — CID 25064084

IUPACcyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23F3O8/c1-9(21(22,23)24)18(26)29-8-13(25)31-16-11-7-12-15(20(28)32-17(12)16)14(11)19(27)30-10-5-3-2-4-6-10/h10-12,14-17H,1-8H2
InChIKeyNDZIJLHKKSXDEX-UHFFFAOYSA-N
MW460.40 g/mol
LogP2.24
Rot. Bonds6

About cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 25064084) has the molecular formula C21H23F3O8 and a molecular weight of 460.40 g/mol. Its IUPAC name is cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Namecyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID25064084
Molecular FormulaC21H23F3O8
Molecular Weight460.40 g/mol
Exact Mass460.13
IUPAC Namecyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCC1)C(F)(F)F
InChIInChI=1S/C21H23F3O8/c1-9(21(22,23)24)18(26)29-8-13(25)31-16-11-7-12-15(20(28)32-17(12)16)14(11)19(27)30-10-5-3-2-4-6-10/h10-12,14-17H,1-8H2
InChIKeyNDZIJLHKKSXDEX-UHFFFAOYSA-N
XLogP2.24
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.40
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 25064084) is cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C(=O)OCC(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1CCCCC1)C(F)(F)F.
What is the InChIKey of cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is NDZIJLHKKSXDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23F3O8/c1-9(21(22,23)24)18(26)29-8-13(25)31-16-11-7-12-15(20(28)32-17(12)16)14(11)19(27)30-10-5-3-2-4-6-10/h10-12,14-17H,1-8H2.
What are the key properties of cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 460.40 g/mol, XLogP of 2.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 25064084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).