[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate

C106H152F8O17 — CID 158841078

About [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 158841078) has the molecular formula C106H152F8O17 and a molecular weight of 1850.35 g/mol. Its IUPAC name is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

• Compound Name: [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
• PubChem CID: 158841078
• Molecular Formula: C106H152F8O17
• Molecular Weight: 1850.35 g/mol
• Exact Mass: 1849.09
• IUPAC Name: [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
• SMILES: CC.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C14CC5C6CC7CC5C(C1)C(C)(C7)C6C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C1CCC4CCCCC4C1)(C3)C2.CC1CC2C3CC(CC(=O)OC45CC6CC(CC(COC(=O)C(C)(F)F)(C6)C4)C5)C(C3)C2C1.COC1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1
• InChI: InChI=1S/C30H40F2O4.C27H38F2O4.C25H36F2O4.C22H32F2O5.C2H6/c1-26-6-16-4-19-21-11-29(12-22(19)26,13-23(26)20(21)5-16)25(34)36-30-9-17-3-18(10-30)8-28(7-17,14-30)15-35-24(33)27(2,31)32;1-15-3-20-18-6-19(21(7-18)22(20)4-15)8-23(30)33-27-11-16-5-17(12-27)10-26(9-16,13-27)14-32-24(31)25(2,28)29;1-23(26,27)22(29)30-15-24-10-16-8-17(11-24)13-25(12-16,14-24)31-21(28)20-7-6-18-4-2-3-5-19(18)9-20;1-20(23,24)19(26)28-13-21-8-14-7-15(9-21)11-22(10-14,12-21)29-18(25)16-3-5-17(27-2)6-4-16;1-2/h16-23H,3-15H2,1-2H3;15-22H,3-14H2,1-2H3;16-20H,2-15H2,1H3;14-17H,3-13H2,1-2H3;1-2H3
• InChIKey: IYGFZGUHRVYOHU-UHFFFAOYSA-N
• XLogP: 22.91
• TPSA: 219.63 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 22
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1850.35
LogP ≤ 5	22.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?

The IUPAC name of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate (CID 158841078) is [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate.

What is the SMILES notation for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?

The canonical SMILES for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate is CC.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C14CC5C6CC7CC5C(C1)C(C)(C7)C6C4)(C3)C2.CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)C1CCC4CCCCC4C1)(C3)C2.CC1CC2C3CC(CC(=O)OC45CC6CC(CC(COC(=O)C(C)(F)F)(C6)C4)C5)C(C3)C2C1.COC1CCC(C(=O)OC23CC4CC(CC(COC(=O)C(C)(F)F)(C4)C2)C3)CC1.

What is the InChIKey of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?

The InChIKey is IYGFZGUHRVYOHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H40F2O4.C27H38F2O4.C25H36F2O4.C22H32F2O5.C2H6/c1-26-6-16-4-19-21-11-29(12-22(19)26,13-23(26)20(21)5-16)25(34)36-30-9-17-3-18(10-30)8-28(7-17,14-30)15-35-24(33)27(2,31)32;1-15-3-20-18-6-19(21(7-18)22(20)4-15)8-23(30)33-27-11-16-5-17(12-27)10-26(9-16,13-27)14-32-24(31)25(2,28)29;1-23(26,27)22(29)30-15-24-10-16-8-17(11-24)13-25(12-16,14-24)31-21(28)20-7-6-18-4-2-3-5-19(18)9-20;1-20(23,24)19(26)28-13-21-8-14-7-15(9-21)11-22(10-14,12-21)29-18(25)16-3-5-17(27-2)6-4-16;1-2/h16-23H,3-15H2,1-2H3;15-22H,3-14H2,1-2H3;16-20H,2-15H2,1H3;14-17H,3-13H2,1-2H3;1-2H3.

What are the key properties of [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?

[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 1850.35 g/mol, XLogP of 22.91, 22 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-2-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 4-methoxycyclohexane-1-carboxylate;[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 1-methylpentacyclo[7.3.1.14,12.02,7.06,11]tetradecane-4-carboxylate;ethane;[3-[2-(4-methyl-8-tricyclo[5.2.1.02,6]decanyl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 158841078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).