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

C23H30F2O6 — CID 58264781

IUPAC[5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C23H30F2O6/c1-22(24,25)21(27)31-17-13-4-11-5-14(17)10-23(8-11,9-13)29-3-2-28-18-12-6-15-16(7-12)20(26)30-19(15)18/h11-19H,2-10H2,1H3
InChIKeyAHRLYUWIAMEUMY-UHFFFAOYSA-N
MW440.48 g/mol
LogP3.12
Rot. Bonds7

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

[5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 58264781) has the molecular formula C23H30F2O6 and a molecular weight of 440.48 g/mol. Its IUPAC name is [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
PubChem CID58264781
Molecular FormulaC23H30F2O6
Molecular Weight440.48 g/mol
Exact Mass440.20
IUPAC Name[5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC1C2CC3CC1CC(OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C23H30F2O6/c1-22(24,25)21(27)31-17-13-4-11-5-14(17)10-23(8-11,9-13)29-3-2-28-18-12-6-15-16(7-12)20(26)30-19(15)18/h11-19H,2-10H2,1H3
InChIKeyAHRLYUWIAMEUMY-UHFFFAOYSA-N
XLogP3.12
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.48
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate (CID 58264781) is [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC1C2CC3CC1CC(OCCOC1C4CC5C(=O)OC1C5C4)(C3)C2.
What is the InChIKey of [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is AHRLYUWIAMEUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30F2O6/c1-22(24,25)21(27)31-17-13-4-11-5-14(17)10-23(8-11,9-13)29-3-2-28-18-12-6-15-16(7-12)20(26)30-19(15)18/h11-19H,2-10H2,1H3.
What are the key properties of [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
[5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate has a molecular weight of 440.48 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).