[5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate

C111H146F26O30S6 — CID 162127349

About [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate

[5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate (PubChem CID 162127349) has the molecular formula C111H146F26O30S6 and a molecular weight of 2646.71 g/mol. Its IUPAC name is [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate.

Molecular Properties

• Compound Name: [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate
• PubChem CID: 162127349
• Molecular Formula: C111H146F26O30S6
• Molecular Weight: 2646.71 g/mol
• Exact Mass: 2644.78
• IUPAC Name: [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate
• SMILES: CC(=O)OCC1(COC(C)=O)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(=O)OCC(F)(F)C(F)(F)F)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(=O)OCC(F)(F)CC(F)(F)F)O1)C(C3)C2.CCC(=O)OCC1(COC(=O)C(C)(F)F)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C.CCC(F)(F)C(=O)OCC1(COC(=O)CC(C)(F)F)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C
• InChI: InChI=1S/C26H36F6O6S2.C24H34F4O6S2.C22H32F2O6S2.C20H23F7O6.C19H21F7O6/c1-7-25(31,32)19(35)37-12-24(11-36-16(33)10-22(5,27)28)13-39-26(40-14-24)17(38-18(34)23(6,29)30)15-8-9-21(26,4)20(15,2)3;1-7-15(29)32-10-23(11-33-17(30)21(5,25)26)12-35-24(36-13-23)16(34-18(31)22(6,27)28)14-8-9-20(24,4)19(14,2)3;1-13(25)28-9-21(10-29-14(2)26)11-31-22(32-12-21)16(30-17(27)20(6,23)24)15-7-8-19(22,5)18(15,3)4;1-16(21,22)15(29)33-17-4-10-2-11(5-17)20(12(3-10)6-17)31-7-13(32-20)14(28)30-9-18(23,24)8-19(25,26)27;1-15(20,21)14(28)32-16-4-9-2-10(5-16)18(11(3-9)6-16)30-7-12(31-18)13(27)29-8-17(22,23)19(24,25)26/h15,17H,7-14H2,1-6H3;14,16H,7-13H2,1-6H3;15-16H,7-12H2,1-6H3;10-13H,2-9H2,1H3;9-12H,2-8H2,1H3
• InChIKey: ZIFCGRCHNOGHBN-UHFFFAOYSA-N
• XLogP: 23.59
• TPSA: 378.82 Ų
• H-Bond Acceptors: 36
• Rotatable Bonds: 35
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2646.71
LogP ≤ 5	23.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate?

The IUPAC name of [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate (CID 162127349) is [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate.

What is the SMILES notation for [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate?

The canonical SMILES for [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate is CC(=O)OCC1(COC(C)=O)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(=O)OCC(F)(F)C(F)(F)F)O1)C(C3)C2.CC(F)(F)C(=O)OC12CC3CC(C1)C1(OCC(C(=O)OCC(F)(F)CC(F)(F)F)O1)C(C3)C2.CCC(=O)OCC1(COC(=O)C(C)(F)F)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C.CCC(F)(F)C(=O)OCC1(COC(=O)CC(C)(F)F)CSC2(SC1)C(OC(=O)C(C)(F)F)C1CCC2(C)C1(C)C.

What is the InChIKey of [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate?

The InChIKey is ZIFCGRCHNOGHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36F6O6S2.C24H34F4O6S2.C22H32F2O6S2.C20H23F7O6.C19H21F7O6/c1-7-25(31,32)19(35)37-12-24(11-36-16(33)10-22(5,27)28)13-39-26(40-14-24)17(38-18(34)23(6,29)30)15-8-9-21(26,4)20(15,2)3;1-7-15(29)32-10-23(11-33-17(30)21(5,25)26)12-35-24(36-13-23)16(34-18(31)22(6,27)28)14-8-9-20(24,4)19(14,2)3;1-13(25)28-9-21(10-29-14(2)26)11-31-22(32-12-21)16(30-17(27)20(6,23)24)15-7-8-19(22,5)18(15,3)4;1-16(21,22)15(29)33-17-4-10-2-11(5-17)20(12(3-10)6-17)31-7-13(32-20)14(28)30-9-18(23,24)8-19(25,26)27;1-15(20,21)14(28)32-16-4-9-2-10(5-16)18(11(3-9)6-16)30-7-12(31-18)13(27)29-8-17(22,23)19(24,25)26/h15,17H,7-14H2,1-6H3;14,16H,7-13H2,1-6H3;15-16H,7-12H2,1-6H3;10-13H,2-9H2,1H3;9-12H,2-8H2,1H3.

What are the key properties of [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate?

[5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate has a molecular weight of 2646.71 g/mol, XLogP of 23.59, 35 rotatable bonds, 0 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for [5,5-bis(acetyloxymethyl)-4',7',7'-trimethylspiro[1,3-dithiane-2,3'-bicyclo[2.2.1]heptane]-2'-yl] 2,2-difluoropropanoate;[5-(3,3-difluorobutanoyloxymethyl)-3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethylspiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluorobutanoate;[3'-(2,2-difluoropropanoyloxy)-1',7',7'-trimethyl-5-(propanoyloxymethyl)spiro[1,3-dithiane-2,2'-bicyclo[2.2.1]heptane]-5-yl]methyl 2,2-difluoropropanoate;2,2,4,4,4-pentafluorobutyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate;2,2,3,3,3-pentafluoropropyl 1'-(2,2-difluoropropanoyloxy)spiro[1,3-dioxolane-2,4'-adamantane]-4-carboxylate is sourced from PubChem (CID 162127349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).