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

C24H30F2O6 — CID 58226276

IUPAC[3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)CC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C24H30F2O6/c1-22(25,26)21(29)30-11-23-6-12-2-13(7-23)9-24(8-12,10-23)32-18(27)5-15-14-3-16-17(4-14)20(28)31-19(15)16/h12-17,19H,2-11H2,1H3
InChIKeySYOZIJYGTFKFRQ-UHFFFAOYSA-N
MW452.49 g/mol
LogP3.65
Rot. Bonds6

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

[3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 58226276) has the molecular formula C24H30F2O6 and a molecular weight of 452.49 g/mol. Its IUPAC name is [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID58226276
Molecular FormulaC24H30F2O6
Molecular Weight452.49 g/mol
Exact Mass452.20
IUPAC Name[3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)CC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C24H30F2O6/c1-22(25,26)21(29)30-11-23-6-12-2-13(7-23)9-24(8-12,10-23)32-18(27)5-15-14-3-16-17(4-14)20(28)31-19(15)16/h12-17,19H,2-11H2,1H3
InChIKeySYOZIJYGTFKFRQ-UHFFFAOYSA-N
XLogP3.65
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.49
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 6-[2-methyl-2-(trifluoromethyl)butanoyl]oxy-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826556
Tert-butyl 5-methyl-4-(3,3,3-trifluoro-2-methoxycarbonyl-2-methylpropyl)-3-oxatricyclo[6.2.1.02,7]undecane-10-carboxylate
CID 23399655
[6-(2,2,3,3,4,4,5,5-Octafluoropentoxycarbonyl)-2-bicyclo[2.2.1]heptanyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624071
[3-[2-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57760154
[3-[2-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57760155
[3-[2-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 57802181
[3-[2-(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-3-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoro-2-(trioxidanylsulfanyl)acetate
CID 57802182
(2-Propan-2-yl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264654
(2-Methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264659
(2-Ethyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264672
[5-[2-[(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
CID 58264781
2-[(5-Oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl 4-(2,2-difluoropropanoyloxy)adamantane-1-carboxylate
CID 58264784

Frequently Asked Questions

What is the IUPAC name of [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate (CID 58226276) is [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)CC1C4CC5C(=O)OC1C5C4)(C3)C2.
What is the InChIKey of [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is SYOZIJYGTFKFRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F2O6/c1-22(25,26)21(29)30-11-23-6-12-2-13(7-23)9-24(8-12,10-23)32-18(27)5-15-14-3-16-17(4-14)20(28)31-19(15)16/h12-17,19H,2-11H2,1H3.
What are the key properties of [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 452.49 g/mol, XLogP of 3.65, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxy-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 58226276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).