1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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

C44H65F3O9 — CID 58455761

IUPAC1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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)C1CCC(C)CC1
InChIInChI=1S/C44H65F3O9/c1-10-39(8,34(50)55-37(5,6)28-13-11-25(2)12-14-28)23-40(9,33(49)53-30-27-15-29-31(30)54-35(51)43(29,19-27)44(45,46)47)20-36(3,4)32(48)56-42-18-26-16-38(7,22-42)21-41(52,17-26)24-42/h25-31,52H,10-24H2,1-9H3
InChIKeyUFNWYIXAIIPHCM-UHFFFAOYSA-N
MW794.99 g/mol
LogP8.81
Rot. Bonds12

About 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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

1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 58455761) has the molecular formula C44H65F3O9 and a molecular weight of 794.99 g/mol. Its IUPAC name is 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 Name1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 CID58455761
Molecular FormulaC44H65F3O9
Molecular Weight794.99 g/mol
Exact Mass794.46
IUPAC Name1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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)C1CCC(C)CC1
InChIInChI=1S/C44H65F3O9/c1-10-39(8,34(50)55-37(5,6)28-13-11-25(2)12-14-28)23-40(9,33(49)53-30-27-15-29-31(30)54-35(51)43(29,19-27)44(45,46)47)20-36(3,4)32(48)56-42-18-26-16-38(7,22-42)21-41(52,17-26)24-42/h25-31,52H,10-24H2,1-9H3
InChIKeyUFNWYIXAIIPHCM-UHFFFAOYSA-N
XLogP8.81
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.99
LogP ≤ 58.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 58455761) is 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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)C1CCC(C)CC1.
What is the InChIKey of 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 UFNWYIXAIIPHCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H65F3O9/c1-10-39(8,34(50)55-37(5,6)28-13-11-25(2)12-14-28)23-40(9,33(49)53-30-27-15-29-31(30)54-35(51)43(29,19-27)44(45,46)47)20-36(3,4)32(48)56-42-18-26-16-38(7,22-42)21-41(52,17-26)24-42/h25-31,52H,10-24H2,1-9H3.
What are the key properties of 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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?
1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 794.99 g/mol, XLogP of 8.81, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-(3-hydroxy-5-methyl-1-adamantyl) 5-O-[2-(4-methylcyclohexyl)propan-2-yl] 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 58455761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).