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

C41H61FO10 — CID 58455750

IUPAC5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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(O)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(F)C2)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C41H61FO10/c1-8-36(6,32(45)51-35(4,5)26-12-10-9-11-13-26)20-37(7,31(44)49-28-25-14-27-29(28)50-33(46)41(27,42)18-25)19-34(2,3)30(43)52-40-17-24-15-38(47,22-40)21-39(48,16-24)23-40/h24-29,47-48H,8-23H2,1-7H3
InChIKeyINHHHYZKMBCXNN-UHFFFAOYSA-N
MW732.93 g/mol
LogP6.44
Rot. Bonds12

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

5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 58455750) has the molecular formula C41H61FO10 and a molecular weight of 732.93 g/mol. Its IUPAC name is 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID58455750
Molecular FormulaC41H61FO10
Molecular Weight732.93 g/mol
Exact Mass732.42
IUPAC Name5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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(O)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(F)C2)C(=O)OC(C)(C)C1CCCCC1
InChIInChI=1S/C41H61FO10/c1-8-36(6,32(45)51-35(4,5)26-12-10-9-11-13-26)20-37(7,31(44)49-28-25-14-27-29(28)50-33(46)41(27,42)18-25)19-34(2,3)30(43)52-40-17-24-15-38(47,22-40)21-39(48,16-24)23-40/h24-29,47-48H,8-23H2,1-7H3
InChIKeyINHHHYZKMBCXNN-UHFFFAOYSA-N
XLogP6.44
TPSA145.66 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.93
LogP ≤ 56.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 58455750) is 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-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(O)(CC(O)(C3)C1)C2)C(=O)OC1C2CC3C1OC(=O)C3(F)C2)C(=O)OC(C)(C)C1CCCCC1.
What is the InChIKey of 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is INHHHYZKMBCXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H61FO10/c1-8-36(6,32(45)51-35(4,5)26-12-10-9-11-13-26)20-37(7,31(44)49-28-25-14-27-29(28)50-33(46)41(27,42)18-25)19-34(2,3)30(43)52-40-17-24-15-38(47,22-40)21-39(48,16-24)23-40/h24-29,47-48H,8-23H2,1-7H3.
What are the key properties of 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 732.93 g/mol, XLogP of 6.44, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-(2-cyclohexylpropan-2-yl) 1-O-(3,5-dihydroxy-1-adamantyl) 3-O-(6-fluoro-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 58455750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).