3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

C166H177F15I6O48S6 — CID 157051424

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (PubChem CID 157051424) has the molecular formula C166H177F15I6O48S6 and a molecular weight of 4178.99 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.

Molecular Properties

• Compound Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
• PubChem CID: 157051424
• Molecular Formula: C166H177F15I6O48S6
• Molecular Weight: 4178.99 g/mol
• Exact Mass: 4176.38
• IUPAC Name: 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one
• SMILES: C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3O2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3CC(=O)OC1C3C2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CCC3C(C2)C(=O)OC31.CC(O)(CC1CC2CCC1C2)C(F)(F)F.O=C1CC2(CO1)CC1CCC2C1.O=C1OCC2C3CCC(C3)C12.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1
• InChI: InChI=1S/2C15H18F2O8S.C13H14F2O9S.6C12H10I.C11H17F3O.C10H14O2.C9H12O2.3C7H10F2O6S/c1-7(5-23-6-15(16,17)26(20,21)22)14(19)25-12-9-2-8-4-11(18)24-13(12)10(8)3-9;1-7(5-23-6-15(16,17)26(20,21)22)13(18)24-11-8-2-3-9-10(4-8)14(19)25-12(9)11;1-5(3-21-4-13(14,15)25(18,19)20)11(16)23-9-7-2-6-8(22-7)10(9)24-12(6)17;6*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;10-9-8-6-2-1-5(3-6)7(8)4-11-9;3*1-5(6(10)14-2)3-15-4-7(8,9)16(11,12)13/h8-10,12-13H,1-6H2,(H,20,21,22);8-12H,1-6H2,(H,20,21,22);6-10H,1-4H2,(H,18,19,20);6*1-10H;7-9,15H,2-6H2,1H3;7-8H,1-6H2;5-8H,1-4H2;3*1,3-4H2,2H3,(H,11,12,13)/q;;;6*+1;;;;;;/p-6
• InChIKey: AAGFHJUEBFWWTC-UHFFFAOYSA-H
• XLogP: 5.05
• TPSA: 717.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 48
• Rotatable Bonds: 53
• Heavy Atoms: 241
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4178.99
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	48

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?

The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one (CID 157051424) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one.

What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?

The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3C(=O)OC1C3O2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CC3CC(=O)OC1C3C2.C=C(COCC(F)(F)S(=O)(=O)[O-])C(=O)OC1C2CCC3C(C2)C(=O)OC31.CC(O)(CC1CC2CCC1C2)C(F)(F)F.O=C1CC2(CO1)CC1CCC2C1.O=C1OCC2C3CCC(C3)C12.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.c1ccc([I+]c2ccccc2)cc1.

What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?

The InChIKey is AAGFHJUEBFWWTC-UHFFFAOYSA-H. The full InChI is InChI=1S/2C15H18F2O8S.C13H14F2O9S.6C12H10I.C11H17F3O.C10H14O2.C9H12O2.3C7H10F2O6S/c1-7(5-23-6-15(16,17)26(20,21)22)14(19)25-12-9-2-8-4-11(18)24-13(12)10(8)3-9;1-7(5-23-6-15(16,17)26(20,21)22)13(18)24-11-8-2-3-9-10(4-8)14(19)25-12(9)11;1-5(3-21-4-13(14,15)25(18,19)20)11(16)23-9-7-2-6-8(22-7)10(9)24-12(6)17;6*1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7;11-9-5-10(6-12-9)4-7-1-2-8(10)3-7;10-9-8-6-2-1-5(3-6)7(8)4-11-9;3*1-5(6(10)14-2)3-15-4-7(8,9)16(11,12)13/h8-10,12-13H,1-6H2,(H,20,21,22);8-12H,1-6H2,(H,20,21,22);6-10H,1-4H2,(H,18,19,20);6*1-10H;7-9,15H,2-6H2,1H3;7-8H,1-6H2;5-8H,1-4H2;3*1,3-4H2,2H3,(H,11,12,13)/q;;;6*+1;;;;;;/p-6.

What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one?

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one has a molecular weight of 4178.99 g/mol, XLogP of 5.05, 53 rotatable bonds, 1 hydrogen bond donors, and 48 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;tris(1,1-difluoro-2-(2-methoxycarbonylprop-2-enoxy)ethanesulfonate);1,1-difluoro-2-[2-[(5-oxo-4,8-dioxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[4.3.1.03,7]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;1,1-difluoro-2-[2-[(5-oxo-4-oxatricyclo[5.2.1.03,8]decan-2-yl)oxycarbonyl]prop-2-enoxy]ethanesulfonate;hexakis(diphenyliodanium);4-oxatricyclo[5.2.1.02,6]decan-3-one;spiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one is sourced from PubChem (CID 157051424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).