5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C47H67F3O9 — CID 58455754

IUPAC5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(C)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H67F3O9/c1-9-41(7,36(53)58-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(52)56-32-30-13-31-33(32)57-37(54)46(31,20-30)47(48,49)50)21-38(2,3)34(51)59-45-19-29-14-40(6,23-45)22-44(55,18-29)25-45/h26-33,55H,9-25H2,1-8H3
InChIKeyRZFZEVYTDWGGPL-UHFFFAOYSA-N
MW833.04 g/mol
LogP9.20
Rot. Bonds12

About 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58455754) has the molecular formula C47H67F3O9 and a molecular weight of 833.04 g/mol. Its IUPAC name is 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58455754
Molecular FormulaC47H67F3O9
Molecular Weight833.04 g/mol
Exact Mass832.47
IUPAC Name5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(C)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C47H67F3O9/c1-9-41(7,36(53)58-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(52)56-32-30-13-31-33(32)57-37(54)46(31,20-30)47(48,49)50)21-38(2,3)34(51)59-45-19-29-14-40(6,23-45)22-44(55,18-29)25-45/h26-33,55H,9-25H2,1-8H3
InChIKeyRZFZEVYTDWGGPL-UHFFFAOYSA-N
XLogP9.20
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500833.04
LogP ≤ 59.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58455754) is 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC12CC3CC(C)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(C(F)(F)F)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is RZFZEVYTDWGGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H67F3O9/c1-9-41(7,36(53)58-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(52)56-32-30-13-31-33(32)57-37(54)46(31,20-30)47(48,49)50)21-38(2,3)34(51)59-45-19-29-14-40(6,23-45)22-44(55,18-29)25-45/h26-33,55H,9-25H2,1-8H3.
What are the key properties of 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 833.04 g/mol, XLogP of 9.20, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[2-(1-adamantyl)propan-2-yl] 1-O-(3-hydroxy-5-methyl-1-adamantyl) 3-O-[5-oxo-6-(trifluoromethyl)-4-oxatricyclo[4.2.1.03,7]nonan-2-yl] 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58455754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).