[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)

C123H164F14O33 — CID 157287087

About [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)

[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate) (PubChem CID 157287087) has the molecular formula C123H164F14O33 and a molecular weight of 2436.60 g/mol. Its IUPAC name is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate).

Molecular Properties

• Compound Name: [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)
• PubChem CID: 157287087
• Molecular Formula: C123H164F14O33
• Molecular Weight: 2436.60 g/mol
• Exact Mass: 2435.09
• IUPAC Name: [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)
• SMILES: CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC1CC(O)(C3)C2.CC(F)(F)C(=O)OCC(=O)OC1C2CC3CC1CC(O)(C3)C2.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC(=O)OCC1CCC(CO)CC1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1
• InChI: InChI=1S/2C23H28F2O4.C17H24F2O5.2C16H22F2O5.C15H20F2O5.C13H20F2O5/c2*1-15-3-5-18(6-4-15)23-10-16-7-17(11-23)9-22(8-16,13-23)14-29-19(26)12-28-20(27)21(2,24)25;1-15(18,19)14(22)23-7-13(21)24-10-17-5-11-2-12(6-17)4-16(3-11,8-17)9-20;1-14(17,18)13(20)22-7-12(19)23-9-15-3-10-2-11(4-15)6-16(21,5-10)8-15;1-14(23-12(19)8-22-13(20)15(2,17)18)10-3-9-4-11(14)7-16(21,5-9)6-10;1-14(16,17)13(19)21-7-11(18)22-12-9-2-8-3-10(12)6-15(20,4-8)5-9;1-13(14,15)12(18)20-8-11(17)19-7-10-4-2-9(6-16)3-5-10/h2*3-6,16-17H,7-14H2,1-2H3;11-12,20H,2-10H2,1H3;10-11,21H,2-9H2,1H3;9-11,21H,3-8H2,1-2H3;8-10,12,20H,2-7H2,1H3;9-10,16H,2-8H2,1H3
• InChIKey: BAIZLKCJLMTQQW-UHFFFAOYSA-N
• XLogP: 18.77
• TPSA: 469.35 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 33
• Rotatable Bonds: 37
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2436.60
LogP ≤ 5	18.77
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The IUPAC name of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate) (CID 157287087) is [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate).

What is the SMILES notation for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The canonical SMILES for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate) is CC(F)(F)C(=O)OCC(=O)OC1(C)C2CC3CC1CC(O)(C3)C2.CC(F)(F)C(=O)OCC(=O)OC1C2CC3CC1CC(O)(C3)C2.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(CO)(C3)C1)C2.CC(F)(F)C(=O)OCC(=O)OCC12CC3CC(CC(O)(C3)C1)C2.CC(F)(F)C(=O)OCC(=O)OCC1CCC(CO)CC1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1.Cc1ccc(C23CC4CC(CC(COC(=O)COC(=O)C(C)(F)F)(C4)C2)C3)cc1.

What is the InChIKey of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)?

The InChIKey is BAIZLKCJLMTQQW-UHFFFAOYSA-N. The full InChI is InChI=1S/2C23H28F2O4.C17H24F2O5.2C16H22F2O5.C15H20F2O5.C13H20F2O5/c2*1-15-3-5-18(6-4-15)23-10-16-7-17(11-23)9-22(8-16,13-23)14-29-19(26)12-28-20(27)21(2,24)25;1-15(18,19)14(22)23-7-13(21)24-10-17-5-11-2-12(6-17)4-16(3-11,8-17)9-20;1-14(17,18)13(20)22-7-12(19)23-9-15-3-10-2-11(4-15)6-16(21,5-10)8-15;1-14(23-12(19)8-22-13(20)15(2,17)18)10-3-9-4-11(14)7-16(21,5-9)6-10;1-14(16,17)13(19)21-7-11(18)22-12-9-2-8-3-10(12)6-15(20,4-8)5-9;1-13(14,15)12(18)20-8-11(17)19-7-10-4-2-9(6-16)3-5-10/h2*3-6,16-17H,7-14H2,1-2H3;11-12,20H,2-10H2,1H3;10-11,21H,2-9H2,1H3;9-11,21H,3-8H2,1-2H3;8-10,12,20H,2-7H2,1H3;9-10,16H,2-8H2,1H3.

What are the key properties of [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate)?

[2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate) has a molecular weight of 2436.60 g/mol, XLogP of 18.77, 37 rotatable bonds, 5 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3-hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[3-(hydroxymethyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[(5-hydroxy-2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2,2-difluoropropanoate;[2-[[4-(hydroxymethyl)cyclohexyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate;bis([2-[[3-(4-methylphenyl)-1-adamantyl]methoxy]-2-oxoethyl] 2,2-difluoropropanoate) is sourced from PubChem (CID 157287087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).