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

C22H25F3O8 — CID 25064313

IUPAC(1-ethylcyclopentyl) 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)OC1(CC)CCCC1)C(F)(F)F
InChIInChI=1S/C22H25F3O8/c1-3-21(6-4-5-7-21)33-20(29)15-12-8-11-14(15)19(28)32-17(11)16(12)31-13(26)9-30-18(27)10(2)22(23,24)25/h11-12,14-17H,2-9H2,1H3
InChIKeySNEQLDFMCAXMTC-UHFFFAOYSA-N
MW474.43 g/mol
LogP2.63
Rot. Bonds7

About (1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 25064313) has the molecular formula C22H25F3O8 and a molecular weight of 474.43 g/mol. Its IUPAC name is (1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID25064313
Molecular FormulaC22H25F3O8
Molecular Weight474.43 g/mol
Exact Mass474.15
IUPAC Name(1-ethylcyclopentyl) 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)OC1(CC)CCCC1)C(F)(F)F
InChIInChI=1S/C22H25F3O8/c1-3-21(6-4-5-7-21)33-20(29)15-12-8-11-14(15)19(28)32-17(11)16(12)31-13(26)9-30-18(27)10(2)22(23,24)25/h11-12,14-17H,2-9H2,1H3
InChIKeySNEQLDFMCAXMTC-UHFFFAOYSA-N
XLogP2.63
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.43
LogP ≤ 52.63
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 (1-ethylcyclopentyl) 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 (1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 25064313) is (1-ethylcyclopentyl) 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 (1-ethylcyclopentyl) 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 (1-ethylcyclopentyl) 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)OC1(CC)CCCC1)C(F)(F)F.
What is the InChIKey of (1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is SNEQLDFMCAXMTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3O8/c1-3-21(6-4-5-7-21)33-20(29)15-12-8-11-14(15)19(28)32-17(11)16(12)31-13(26)9-30-18(27)10(2)22(23,24)25/h11-12,14-17H,2-9H2,1H3.
What are the key properties of (1-ethylcyclopentyl) 5-oxo-2-[2-[2-(trifluoromethyl)prop-2-enoyloxy]acetyl]oxy-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(1-ethylcyclopentyl) 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 474.43 g/mol, XLogP of 2.63, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclopentyl) 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 25064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).