7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate

C56H83F3O11 — CID 87158338

IUPAC7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C56H83F3O11/c1-10-50(5,46(62)68-42-37-25-40-41(26-37)44(60)67-43(40)42)13-14-52(7,48(64)70-55-28-34-18-35(29-55)20-36(19-34)30-55)16-15-51(6,47(63)66-31(2)27-53(8,65)56(57,58)59)12-11-49(3,4)45(61)69-54(9)38-21-32-17-33(23-38)24-39(54)22-32/h31-43,65H,10-30H2,1-9H3
InChIKeyRWIOYLXAFCBJLX-UHFFFAOYSA-N
MW989.26 g/mol
LogP11.18
Rot. Bonds20

About 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate

7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate (PubChem CID 87158338) has the molecular formula C56H83F3O11 and a molecular weight of 989.26 g/mol. Its IUPAC name is 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate.

Molecular Properties

Compound Name7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
PubChem CID87158338
Molecular FormulaC56H83F3O11
Molecular Weight989.26 g/mol
Exact Mass988.59
IUPAC Name7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate
SMILESCCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2
InChIInChI=1S/C56H83F3O11/c1-10-50(5,46(62)68-42-37-25-40-41(26-37)44(60)67-43(40)42)13-14-52(7,48(64)70-55-28-34-18-35(29-55)20-36(19-34)30-55)16-15-51(6,47(63)66-31(2)27-53(8,65)56(57,58)59)12-11-49(3,4)45(61)69-54(9)38-21-32-17-33(23-38)24-39(54)22-32/h31-43,65H,10-30H2,1-9H3
InChIKeyRWIOYLXAFCBJLX-UHFFFAOYSA-N
XLogP11.18
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500989.26
LogP ≤ 511.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The IUPAC name of 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate (CID 87158338) is 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate.
What is the SMILES notation for 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The canonical SMILES for 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate is CCC(C)(CCC(C)(CCC(C)(CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(C)CC(C)(O)C(F)(F)F)C(=O)OC12CC3CC(CC(C3)C1)C2)C(=O)OC1C2CC3C(=O)OC1C3C2.
What is the InChIKey of 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
The InChIKey is RWIOYLXAFCBJLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H83F3O11/c1-10-50(5,46(62)68-42-37-25-40-41(26-37)44(60)67-43(40)42)13-14-52(7,48(64)70-55-28-34-18-35(29-55)20-36(19-34)30-55)16-15-51(6,47(63)66-31(2)27-53(8,65)56(57,58)59)12-11-49(3,4)45(61)69-54(9)38-21-32-17-33(23-38)24-39(54)22-32/h31-43,65H,10-30H2,1-9H3.
What are the key properties of 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate?
7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate has a molecular weight of 989.26 g/mol, XLogP of 11.18, 20 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-(1-adamantyl) 1-O-(2-methyl-2-adamantyl) 10-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 4-O-(5,5,5-trifluoro-4-hydroxy-4-methylpentan-2-yl) 1,1,4,7,10-pentamethyldodecane-1,4,7,10-tetracarboxylate is sourced from PubChem (CID 87158338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).