2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C73H77F3O38 — CID 159378918

IUPAC2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)F.C=C(C)COC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COC(=O)C(=C)C
InChIInChI=1S/C20H22O10.C19H20O10.C18H20O9.C16H15F3O9/c1-8(2)18(23)26-7-11(22)28-16-14-12(13-15(29-14)17(16)30-20(13)25)19(24)27-10-6-4-3-5-9(10)21;1-7(2)17(22)25-6-10(21)27-15-13-11(12-14(28-13)16(15)29-19(12)24)18(23)26-9-5-3-4-8(9)20;1-7(2)5-23-17(21)10-11-13-15(27-18(11)22)14(12(10)26-13)25-9(19)6-24-16(20)8(3)4;1-5(2)13(21)24-3-6(20)26-11-9-7(14(22)25-4-16(17,18)19)8-10(27-9)12(11)28-15(8)23/h10,12-17H,1,3-7H2,2H3;9,11-16H,1,3-6H2,2H3;10-15H,1,3,5-6H2,2,4H3;7-12H,1,3-4H2,2H3
InChIKeyLKQVQYJPCIOMPA-UHFFFAOYSA-N
MW1619.38 g/mol
LogP-0.23
Rot. Bonds25

About 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate

2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 159378918) has the molecular formula C73H77F3O38 and a molecular weight of 1619.38 g/mol. Its IUPAC name is 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID159378918
Molecular FormulaC73H77F3O38
Molecular Weight1619.38 g/mol
Exact Mass1618.40
IUPAC Name2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESC=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)F.C=C(C)COC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COC(=O)C(=C)C
InChIInChI=1S/C20H22O10.C19H20O10.C18H20O9.C16H15F3O9/c1-8(2)18(23)26-7-11(22)28-16-14-12(13-15(29-14)17(16)30-20(13)25)19(24)27-10-6-4-3-5-9(10)21;1-7(2)17(22)25-6-10(21)27-15-13-11(12-14(28-13)16(15)29-19(12)24)18(23)26-9-5-3-4-8(9)20;1-7(2)5-23-17(21)10-11-13-15(27-18(11)22)14(12(10)26-13)25-9(19)6-24-16(20)8(3)4;1-5(2)13(21)24-3-6(20)26-11-9-7(14(22)25-4-16(17,18)19)8-10(27-9)12(11)28-15(8)23/h10,12-17H,1,3-7H2,2H3;9,11-16H,1,3-6H2,2H3;10-15H,1,3,5-6H2,2,4H3;7-12H,1,3-4H2,2H3
InChIKeyLKQVQYJPCIOMPA-UHFFFAOYSA-N
XLogP-0.23
TPSA491.86 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms114
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001619.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

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

Analyze 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 159378918) is 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OC1CCCCC1=O.C=C(C)C(=O)OCC(=O)OC1C2OC(=O)C3C2OC1C3C(=O)OCC(F)(F)F.C=C(C)COC(=O)C1C2OC3C(OC(=O)C31)C2OC(=O)COC(=O)C(=C)C.
What is the InChIKey of 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is LKQVQYJPCIOMPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22O10.C19H20O10.C18H20O9.C16H15F3O9/c1-8(2)18(23)26-7-11(22)28-16-14-12(13-15(29-14)17(16)30-20(13)25)19(24)27-10-6-4-3-5-9(10)21;1-7(2)17(22)25-6-10(21)27-15-13-11(12-14(28-13)16(15)29-19(12)24)18(23)26-9-5-3-4-8(9)20;1-7(2)5-23-17(21)10-11-13-15(27-18(11)22)14(12(10)26-13)25-9(19)6-24-16(20)8(3)4;1-5(2)13(21)24-3-6(20)26-11-9-7(14(22)25-4-16(17,18)19)8-10(27-9)12(11)28-15(8)23/h10,12-17H,1,3-7H2,2H3;9,11-16H,1,3-6H2,2H3;10-15H,1,3,5-6H2,2,4H3;7-12H,1,3-4H2,2H3.
What are the key properties of 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 1619.38 g/mol, XLogP of -0.23, 25 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylprop-2-enyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclohexyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;(2-oxocyclopentyl) 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate;2,2,2-trifluoroethyl 2-[2-(2-methylprop-2-enoyloxy)acetyl]oxy-5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 159378918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).