(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

C69H80F6O18S — CID 159908017

IUPAC(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H21F3O3.C12H14O4.C11H11F3O.C11H14O5S.C10H10O3.C10H10O2/c1-8(2)13(19)21-12-6-9-4-10(12)5-11(9)7-14(3,20)15(16,17)18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-3-9-4-6-10(7-5-9)12-8(2)11/h9-12,20H,1,4-7H2,2-3H3;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;6-10H,1,3-4H2,2H3;3-6,11H,1H2,2H3;3-7H,1H2,2H3
InChIKeyNWUYJHMUYZLYHG-UHFFFAOYSA-N
MW1343.44 g/mol
LogP12.12
Rot. Bonds14

About (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate

(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (PubChem CID 159908017) has the molecular formula C69H80F6O18S and a molecular weight of 1343.44 g/mol. Its IUPAC name is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
PubChem CID159908017
Molecular FormulaC69H80F6O18S
Molecular Weight1343.44 g/mol
Exact Mass1342.50
IUPAC Name(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1
InChIInChI=1S/C15H21F3O3.C12H14O4.C11H11F3O.C11H14O5S.C10H10O3.C10H10O2/c1-8(2)13(19)21-12-6-9-4-10(12)5-11(9)7-14(3,20)15(16,17)18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-3-9-4-6-10(7-5-9)12-8(2)11/h9-12,20H,1,4-7H2,2-3H3;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;6-10H,1,3-4H2,2H3;3-6,11H,1H2,2H3;3-7H,1H2,2H3
InChIKeyNWUYJHMUYZLYHG-UHFFFAOYSA-N
XLogP12.12
TPSA261.86 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds14
Heavy Atoms94
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001343.44
LogP ≤ 512.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The IUPAC name of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate (CID 159908017) is (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate.
What is the SMILES notation for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The canonical SMILES for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is C=C(C)C(=O)OC1C2CC3C(=O)OC1C3C2.C=C(C)C(=O)OC1C2CC3C1OS(=O)(=O)C3C2.C=C(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.C=C(C)C(=O)Oc1ccc(O)cc1.C=Cc1ccc(C(C)(O)C(F)(F)F)cc1.C=Cc1ccc(OC(C)=O)cc1.
What is the InChIKey of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
The InChIKey is NWUYJHMUYZLYHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3O3.C12H14O4.C11H11F3O.C11H14O5S.C10H10O3.C10H10O2/c1-8(2)13(19)21-12-6-9-4-10(12)5-11(9)7-14(3,20)15(16,17)18;1-5(2)11(13)15-9-6-3-7-8(4-6)12(14)16-10(7)9;1-3-8-4-6-9(7-5-8)10(2,15)11(12,13)14;1-5(2)11(12)15-9-6-3-7-8(4-6)17(13,14)16-10(7)9;1-7(2)10(12)13-9-5-3-8(11)4-6-9;1-3-9-4-6-10(7-5-9)12-8(2)11/h9-12,20H,1,4-7H2,2-3H3;6-10H,1,3-4H2,2H3;3-7,15H,1H2,2H3;6-10H,1,3-4H2,2H3;3-6,11H,1H2,2H3;3-7H,1H2,2H3.
What are the key properties of (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate?
(5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate has a molecular weight of 1343.44 g/mol, XLogP of 12.12, 14 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (5,5-dioxo-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;(4-ethenylphenyl) acetate;2-(4-ethenylphenyl)-1,1,1-trifluoropropan-2-ol;(4-hydroxyphenyl) 2-methylprop-2-enoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylprop-2-enoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2-methylprop-2-enoate is sourced from PubChem (CID 159908017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).