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

C25H30F2O10 — CID 58264707

IUPAC[2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C25H30F2O10/c1-22(26,27)21(31)33-7-17(29)37-25-6-12-4-23(32,10-25)9-24(5-12,11-25)34-8-16(28)35-18-13-2-14-15(3-13)20(30)36-19(14)18/h12-15,18-19,32H,2-11H2,1H3
InChIKeyOMAXLJUHEDRSIM-UHFFFAOYSA-N
MW528.50 g/mol
LogP1.44
Rot. Bonds8

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

[2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate (PubChem CID 58264707) has the molecular formula C25H30F2O10 and a molecular weight of 528.50 g/mol. Its IUPAC name is [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
PubChem CID58264707
Molecular FormulaC25H30F2O10
Molecular Weight528.50 g/mol
Exact Mass528.18
IUPAC Name[2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C25H30F2O10/c1-22(26,27)21(31)33-7-17(29)37-25-6-12-4-23(32,10-25)9-24(5-12,11-25)34-8-16(28)35-18-13-2-14-15(3-13)20(30)36-19(14)18/h12-15,18-19,32H,2-11H2,1H3
InChIKeyOMAXLJUHEDRSIM-UHFFFAOYSA-N
XLogP1.44
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.50
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The IUPAC name of [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate (CID 58264707) is [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.
What is the InChIKey of [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
The InChIKey is OMAXLJUHEDRSIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2O10/c1-22(26,27)21(31)33-7-17(29)37-25-6-12-4-23(32,10-25)9-24(5-12,11-25)34-8-16(28)35-18-13-2-14-15(3-13)20(30)36-19(14)18/h12-15,18-19,32H,2-11H2,1H3.
What are the key properties of [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate?
[2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate has a molecular weight of 528.50 g/mol, XLogP of 1.44, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl]oxy]-2-oxoethyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).