[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

C83H133F9O19 — CID 158587212

About [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (PubChem CID 158587212) has the molecular formula C83H133F9O19 and a molecular weight of 1605.94 g/mol. Its IUPAC name is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

Molecular Properties

• Compound Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• PubChem CID: 158587212
• Molecular Formula: C83H133F9O19
• Molecular Weight: 1605.94 g/mol
• Exact Mass: 1604.93
• IUPAC Name: [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate
• SMILES: CCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F
• InChI: InChI=1S/C18H28F6O4.C17H27F3O3.C16H26O5.C16H26O4.C16H26O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11/h10-12,26-27H,6-9H2,1-5H3;10-13,22H,5-9H2,1-4H3;18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;10-13,18H,4-9H2,1-3H3
• InChIKey: HTZAHZQFNIGXQS-UHFFFAOYSA-N
• XLogP: 14.81
• TPSA: 313.57 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 19
• Rotatable Bonds: 19
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1605.94
LogP ≤ 5	14.81
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The IUPAC name of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate (CID 158587212) is [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate.

What is the SMILES notation for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The canonical SMILES for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is CCC(C)(C)C(=O)OC12CC3(O)CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC12CC3CC(O)(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)OC1C2CC3CC1CC(O)(C3)C2.CCC(C)(C)C(=O)OC1CC(C(C)(O)C(F)(F)F)CC(C(C)(O)C(F)(F)F)C1.CCC(C)(C)C(=O)OC1CC2CC1CC2CC(C)(O)C(F)(F)F.

What is the InChIKey of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

The InChIKey is HTZAHZQFNIGXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28F6O4.C17H27F3O3.C16H26O5.C16H26O4.C16H26O3/c1-6-14(2,3)13(25)28-12-8-10(15(4,26)17(19,20)21)7-11(9-12)16(5,27)18(22,23)24;1-5-15(2,3)14(21)23-13-8-10-6-11(13)7-12(10)9-16(4,22)17(18,19)20;1-4-12(2,3)11(17)21-16-8-13(18)5-14(19,9-16)7-15(20,6-13)10-16;1-4-13(2,3)12(17)20-16-7-11-5-14(18,9-16)8-15(19,6-11)10-16;1-4-15(2,3)14(17)19-13-11-5-10-6-12(13)9-16(18,7-10)8-11/h10-12,26-27H,6-9H2,1-5H3;10-13,22H,5-9H2,1-4H3;18-20H,4-10H2,1-3H3;11,18-19H,4-10H2,1-3H3;10-13,18H,4-9H2,1-3H3.

What are the key properties of [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate?

[3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate has a molecular weight of 1605.94 g/mol, XLogP of 14.81, 19 rotatable bonds, 9 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for [3,5-bis(1,1,1-trifluoro-2-hydroxypropan-2-yl)cyclohexyl] 2,2-dimethylbutanoate;(3,5-dihydroxy-1-adamantyl) 2,2-dimethylbutanoate;(5-hydroxy-2-adamantyl) 2,2-dimethylbutanoate;[5-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl] 2,2-dimethylbutanoate;(3,5,7-trihydroxy-1-adamantyl) 2,2-dimethylbutanoate is sourced from PubChem (CID 158587212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).