[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)

C129H143F6O21S3+3 — CID 159947635

About [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) (PubChem CID 159947635) has the molecular formula C129H143F6O21S3+3 and a molecular weight of 2239.73 g/mol. Its IUPAC name is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium).

Molecular Properties

• Compound Name: [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
• PubChem CID: 159947635
• Molecular Formula: C129H143F6O21S3+3
• Molecular Weight: 2239.73 g/mol
• Exact Mass: 2237.92
• IUPAC Name: [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)
• SMILES: CC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.CCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1
• InChI: InChI=1S/C28H38F2O6.C24H34F2O6.C23H32F2O6.3C18H13OS/c1-3-28(20-7-15-4-16(9-20)10-21(28)8-15)36-22(31)14-34-25(33)27-11-17-5-18(12-27)23(19(6-17)13-27)35-24(32)26(2,29)30;1-3-24(7-5-4-6-8-24)32-18(27)14-30-21(29)23-11-15-9-16(12-23)19(17(10-15)13-23)31-20(28)22(2,25)26;1-21(6-4-3-5-7-21)31-17(26)13-29-20(28)23-10-14-8-15(11-23)18(16(9-14)12-23)30-19(27)22(2,24)25;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/h15-21,23H,3-14H2,1-2H3;15-17,19H,3-14H2,1-2H3;14-16,18H,3-13H2,1-2H3;3*1-13H/q;;;3*+1
• InChIKey: OBRQDJCBPWFWAA-UHFFFAOYSA-N
• XLogP: 28.50
• TPSA: 264.39 Ų
• H-Bond Acceptors: 21
• Rotatable Bonds: 23
• Heavy Atoms: 159
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2239.73
LogP ≤ 5	28.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	21

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-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium)?

The IUPAC name of [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) (CID 159947635) is [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium).

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

The canonical SMILES for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) is CC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.CCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)C2CC3CC(C2)CC1C3.CCC1(OC(=O)COC(=O)C23CC4CC(C2)C(OC(=O)C(C)(F)F)C(C4)C3)CCCCC1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.c1ccc([S+]2c3ccccc3Oc3ccccc32)cc1.

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

The InChIKey is OBRQDJCBPWFWAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H38F2O6.C24H34F2O6.C23H32F2O6.3C18H13OS/c1-3-28(20-7-15-4-16(9-20)10-21(28)8-15)36-22(31)14-34-25(33)27-11-17-5-18(12-27)23(19(6-17)13-27)35-24(32)26(2,29)30;1-3-24(7-5-4-6-8-24)32-18(27)14-30-21(29)23-11-15-9-16(12-23)19(17(10-15)13-23)31-20(28)22(2,25)26;1-21(6-4-3-5-7-21)31-17(26)13-29-20(28)23-10-14-8-15(11-23)18(16(9-14)12-23)30-19(27)22(2,24)25;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/h15-21,23H,3-14H2,1-2H3;15-17,19H,3-14H2,1-2H3;14-16,18H,3-13H2,1-2H3;3*1-13H/q;;;3*+1.

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

[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) has a molecular weight of 2239.73 g/mol, XLogP of 28.50, 23 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-ethylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;[2-(1-methylcyclohexyl)oxy-2-oxoethyl] 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate;tris(10-phenylphenoxathiin-10-ium) is sourced from PubChem (CID 159947635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).