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

C46H67FO9 — CID 58455760

IUPAC5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 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(F)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H67FO9/c1-9-41(7,36(50)55-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(49)53-32-30-13-31-33(32)54-37(51)46(31,47)20-30)21-38(2,3)34(48)56-45-19-29-14-40(6,23-45)22-44(52,18-29)25-45/h26-33,52H,9-25H2,1-8H3
InChIKeyAPGGYFAWHSYQPB-UHFFFAOYSA-N
MW783.03 g/mol
LogP8.36
Rot. Bonds12

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

5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58455760) has the molecular formula C46H67FO9 and a molecular weight of 783.03 g/mol. Its IUPAC name is 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58455760
Molecular FormulaC46H67FO9
Molecular Weight783.03 g/mol
Exact Mass782.48
IUPAC Name5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 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(F)C2)C(=O)OC(C)(C)C12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C46H67FO9/c1-9-41(7,36(50)55-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(49)53-32-30-13-31-33(32)54-37(51)46(31,47)20-30)21-38(2,3)34(48)56-45-19-29-14-40(6,23-45)22-44(52,18-29)25-45/h26-33,52H,9-25H2,1-8H3
InChIKeyAPGGYFAWHSYQPB-UHFFFAOYSA-N
XLogP8.36
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.03
LogP ≤ 58.36
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] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 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] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58455760) is 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 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(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] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is APGGYFAWHSYQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H67FO9/c1-9-41(7,36(50)55-39(4,5)43-15-26-10-27(16-43)12-28(11-26)17-43)24-42(8,35(49)53-32-30-13-31-33(32)54-37(51)46(31,47)20-30)21-38(2,3)34(48)56-45-19-29-14-40(6,23-45)22-44(52,18-29)25-45/h26-33,52H,9-25H2,1-8H3.
What are the key properties of 5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-[2-(1-adamantyl)propan-2-yl] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 783.03 g/mol, XLogP of 8.36, 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] 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1-O-(3-hydroxy-5-methyl-1-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58455760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).