2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate

C55H79F9O7 — CID 23399659

About 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate

2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate (PubChem CID 23399659) has the molecular formula C55H79F9O7 and a molecular weight of 1023.21 g/mol. Its IUPAC name is 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate.

Molecular Properties

• Compound Name: 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate
• PubChem CID: 23399659
• Molecular Formula: C55H79F9O7
• Molecular Weight: 1023.21 g/mol
• Exact Mass: 1022.57
• IUPAC Name: 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate
• SMILES: CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)(C1CCCOC1CC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C55H79F9O7/c1-29-11-38-36-18-37(26-49(7,67)54(59,60)61)39(19-36)43(38)69-41(29)28-52(55(62,63)64,45(66)71-47(4,5)51-23-33-15-34(24-51)17-35(16-33)25-51)40-9-8-10-68-42(40)27-48(6,53(56,57)58)44(65)70-46(2,3)50-20-30-12-31(21-50)14-32(13-30)22-50/h29-43,67H,8-28H2,1-7H3
• InChIKey: GXOAXAQLTFXQFU-UHFFFAOYSA-N
• XLogP: 13.52
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1023.21
LogP ≤ 5	13.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate?

The IUPAC name of 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate (CID 23399659) is 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate.

What is the SMILES notation for 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate?

The canonical SMILES for 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate is CC1CC2C3CC(CC(C)(O)C(F)(F)F)C(C3)C2OC1CC(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)(C1CCCOC1CC(C)(C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2)C(F)(F)F)C(F)(F)F.

What is the InChIKey of 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate?

The InChIKey is GXOAXAQLTFXQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H79F9O7/c1-29-11-38-36-18-37(26-49(7,67)54(59,60)61)39(19-36)43(38)69-41(29)28-52(55(62,63)64,45(66)71-47(4,5)51-23-33-15-34(24-51)17-35(16-33)25-51)40-9-8-10-68-42(40)27-48(6,53(56,57)58)44(65)70-46(2,3)50-20-30-12-31(21-50)14-32(13-30)22-50/h29-43,67H,8-28H2,1-7H3.

What are the key properties of 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate?

2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate has a molecular weight of 1023.21 g/mol, XLogP of 13.52, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-adamantyl)propan-2-yl 2-[[3-[3-[2-(1-adamantyl)propan-2-yloxy]-1,1,1-trifluoro-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]-3,3,3-trifluoro-2-methylpropanoate is sourced from PubChem (CID 23399659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).