[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate

C25H32F2O9 — CID 58264738

IUPAC[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OCCOC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C25H32F2O9/c1-22(26,27)21(30)36-25-8-13-6-23(31,11-25)10-24(7-13,12-25)34-9-17(28)32-2-3-33-18-14-4-15-16(5-14)20(29)35-19(15)18/h13-16,18-19,31H,2-12H2,1H3
InChIKeyVHALHAARWFHOML-UHFFFAOYSA-N
MW514.52 g/mol
LogP1.92
Rot. Bonds9

About [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate

[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate (PubChem CID 58264738) has the molecular formula C25H32F2O9 and a molecular weight of 514.52 g/mol. Its IUPAC name is [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
PubChem CID58264738
Molecular FormulaC25H32F2O9
Molecular Weight514.52 g/mol
Exact Mass514.20
IUPAC Name[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OCCOC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C25H32F2O9/c1-22(26,27)21(30)36-25-8-13-6-23(31,11-25)10-24(7-13,12-25)34-9-17(28)32-2-3-33-18-14-4-15-16(5-14)20(29)35-19(15)18/h13-16,18-19,31H,2-12H2,1H3
InChIKeyVHALHAARWFHOML-UHFFFAOYSA-N
XLogP1.92
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.52
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate 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 [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate (CID 58264738) is [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OCCOC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The InChIKey is VHALHAARWFHOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2O9/c1-22(26,27)21(30)36-25-8-13-6-23(31,11-25)10-24(7-13,12-25)34-9-17(28)32-2-3-33-18-14-4-15-16(5-14)20(29)35-19(15)18/h13-16,18-19,31H,2-12H2,1H3.
What are the key properties of [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
[3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate has a molecular weight of 514.52 g/mol, XLogP of 1.92, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).