(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate

C51H71F9O7 — CID 23399658

About (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate

(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate (PubChem CID 23399658) has the molecular formula C51H71F9O7 and a molecular weight of 967.10 g/mol. Its IUPAC name is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate.

Molecular Properties

• Compound Name: (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
• PubChem CID: 23399658
• Molecular Formula: C51H71F9O7
• Molecular Weight: 967.10 g/mol
• Exact Mass: 966.51
• IUPAC Name: (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate
• SMILES: CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC1(C)C2CC3CC(C2)CC1C3)(C1CCCOC1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C51H71F9O7/c1-25-9-36-30-20-31(22-45(3,63)50(55,56)57)37(21-30)41(36)65-39(25)24-48(51(58,59)60,43(62)67-47(5)34-16-28-11-29(18-34)19-35(47)17-28)38-7-6-8-64-40(38)23-44(2,49(52,53)54)42(61)66-46(4)32-12-26-10-27(14-32)15-33(46)13-26/h25-41,63H,6-24H2,1-5H3
• InChIKey: GLDGXLBOWHJQQH-UHFFFAOYSA-N
• XLogP: 11.96
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	967.10
LogP ≤ 5	11.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The IUPAC name of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate (CID 23399658) is (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate.

What is the SMILES notation for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The canonical SMILES for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate is CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC1(C)C2CC3CC(C2)CC1C3)(C1CCCOC1CC(C)(C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(F)(F)F)C(F)(F)F.

What is the InChIKey of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

The InChIKey is GLDGXLBOWHJQQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H71F9O7/c1-25-9-36-30-20-31(22-45(3,63)50(55,56)57)37(21-30)41(36)65-39(25)24-48(51(58,59)60,43(62)67-47(5)34-16-28-11-29(18-34)19-35(47)17-28)38-7-6-8-64-40(38)23-44(2,49(52,53)54)42(61)66-46(4)32-12-26-10-27(14-32)15-33(46)13-26/h25-41,63H,6-24H2,1-5H3.

What are the key properties of (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate?

(2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate has a molecular weight of 967.10 g/mol, XLogP of 11.96, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methyl-2-adamantyl) 3,3,3-trifluoro-2-methyl-2-[[3-[1,1,1-trifluoro-3-[(2-methyl-2-adamantyl)oxy]-2-[[5-methyl-10-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecan-4-yl]methyl]-3-oxopropan-2-yl]oxan-2-yl]methyl]propanoate is sourced from PubChem (CID 23399658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).