2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)

C132H147F6O20S3+3 — CID 159195574

About 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)

2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) (PubChem CID 159195574) has the molecular formula C132H147F6O20S3+3 and a molecular weight of 2263.80 g/mol. Its IUPAC name is 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
• PubChem CID: 159195574
• Molecular Formula: C132H147F6O20S3+3
• Molecular Weight: 2263.80 g/mol
• Exact Mass: 2261.95
• IUPAC Name: 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
• SMILES: CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC1(OC(=O)COC23CC4CC(C2)CC(C(=O)OCC(C)(F)F)(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/2C27H36F2O6.C24H36F2O5.3C18H13OS/c1-24(19-5-15-3-16(7-19)8-20(24)6-15)34-21(30)13-33-23(32)26-9-17-4-18(10-26)12-27(11-17,14-26)35-22(31)25(2,28)29;1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;1-3-23(7-5-4-6-8-23)31-19(27)14-30-24-12-17-9-18(13-24)11-22(10-17,15-24)20(28)29-16-21(2,25)26;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;17-18H,3-16H2,1-2H3;3*1-13H/q;;;3*+1
• InChIKey: KOPRLOLJSWHQKN-UHFFFAOYSA-N
• XLogP: 29.37
• TPSA: 247.32 Ų
• H-Bond Acceptors: 20
• Rotatable Bonds: 23
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.80
LogP ≤ 5	29.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)?

The IUPAC name of 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) (CID 159195574) is 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium).

What is the SMILES notation for 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)?

The canonical SMILES for 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) is CC(F)(F)C(=O)OC12CC3CC(C1)CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CC(F)(F)C(=O)OC1C2CC3CC1CC(C(=O)OCC(=O)OC1(C)C4CC5CC(C4)CC1C5)(C3)C2.CCC1(OC(=O)COC23CC4CC(C2)CC(C(=O)OCC(C)(F)F)(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

What is the InChIKey of 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)?

The InChIKey is KOPRLOLJSWHQKN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C27H36F2O6.C24H36F2O5.3C18H13OS/c1-24(19-5-15-3-16(7-19)8-20(24)6-15)34-21(30)13-33-23(32)26-9-17-4-18(10-26)12-27(11-17,14-26)35-22(31)25(2,28)29;1-25(19-6-14-3-15(8-19)9-20(25)7-14)35-21(30)13-33-24(32)27-10-16-4-17(11-27)22(18(5-16)12-27)34-23(31)26(2,28)29;1-3-23(7-5-4-6-8-23)31-19(27)14-30-24-12-17-9-18(13-24)11-22(10-17,15-24)20(28)29-16-21(2,25)26;3*1-2-8-14(9-3-1)20-17-12-6-4-10-15(17)19-16-11-5-7-13-18(16)20/h15-20H,3-14H2,1-2H3;14-20,22H,3-13H2,1-2H3;17-18H,3-16H2,1-2H3;3*1-13H/q;;;3*+1.

What are the key properties of 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)?

2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 2263.80 g/mol, XLogP of 29.37, 23 rotatable bonds, 0 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2,2-difluoropropyl 3-[2-(1-ethylcyclohexyl)oxy-2-oxoethoxy]adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 3-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159195574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).