[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate

C24H32F2O7 — CID 58264780

IUPAC[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCCC1(OC(=O)C(C)(F)F)C2CC3CC1CC(OCC(=O)OC1CCC4CC1OC4=O)(C3)C2
InChIInChI=1S/C24H32F2O7/c1-3-24(33-21(29)22(2,25)26)15-6-13-7-16(24)11-23(9-13,10-15)30-12-19(27)31-17-5-4-14-8-18(17)32-20(14)28/h13-18H,3-12H2,1-2H3
InChIKeyOQBBGJKIMQFRNB-UHFFFAOYSA-N
MW470.51 g/mol
LogP3.57
Rot. Bonds7

About [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate

[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate (PubChem CID 58264780) has the molecular formula C24H32F2O7 and a molecular weight of 470.51 g/mol. Its IUPAC name is [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
PubChem CID58264780
Molecular FormulaC24H32F2O7
Molecular Weight470.51 g/mol
Exact Mass470.21
IUPAC Name[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate
SMILESCCC1(OC(=O)C(C)(F)F)C2CC3CC1CC(OCC(=O)OC1CCC4CC1OC4=O)(C3)C2
InChIInChI=1S/C24H32F2O7/c1-3-24(33-21(29)22(2,25)26)15-6-13-7-16(24)11-23(9-13,10-15)30-12-19(27)31-17-5-4-14-8-18(17)32-20(14)28/h13-18H,3-12H2,1-2H3
InChIKeyOQBBGJKIMQFRNB-UHFFFAOYSA-N
XLogP3.57
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.51
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate with MolForge

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Launch Full Analysis

Related Compounds

[2-oxo-2-[[(5R)-7-oxo-6-oxabicyclo[3.2.1]octan-4-yl]oxy]ethyl] 2-amino-2,3,3-trimethylbutanoate
CID 163709236
1,1-difluoro-2-oxo-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]ethanesulfonic acid
CID 88566764
CID 158065591
CID 158065591
[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2-iodo-2-(1λ3-ioda-2,4-diazabicyclo[1.1.0]butan-3-yl)propanoate
CID 147336023
1,1,1,3,3,3-hexafluoro-2-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]carbonylpropane-2-sulfonic acid
CID 88989706
2-[[2-ethyl-5-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88579287
diphenyliodanium;2-[[2-ethyl-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl]oxy]ethyl 2,2-difluoropropanoate;[2-ethyl-5-[2-oxo-2-[2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate;[2-methyl-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate;bis(tris(4-methylphenyl)sulfanium)
CID 158949875
(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl) 2-fluoro-2-oxidoperoxysulfanylpropanoate
CID 59616175
spiro[1,3-dioxolane-2,4'-adamantane]-1'-yl 2,2-difluoropropanoate
CID 58108095
methane;[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethyl] 2,2-difluoropropanoate;[2-oxo-2-(2-oxooxan-3-yl)oxyethyl] 2,2-difluoropropanoate;tetrakis([2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2,2-difluoropropanoate);[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 2-fluoro-2-methylpropanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethyl] 3,3,3-trifluoro-2,2-dimethylpropanoate
CID 161102715
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(1-ethylcyclopentyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;[2-oxo-2-[(5-oxo-4-oxatricyclo[4.3.1.13,8]undecan-2-yl)oxy]ethyl] 2,2-dimethylbutanoate
CID 161133564
2-[2-[[2-ethyl-5-[2-[(3-hydroxy-1-adamantyl)oxy]-2-oxoethoxy]-2-adamantyl]oxy]ethoxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942519

Frequently Asked Questions

What is the IUPAC name of [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate (CID 58264780) is [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate is CCC1(OC(=O)C(C)(F)F)C2CC3CC1CC(OCC(=O)OC1CCC4CC1OC4=O)(C3)C2.
What is the InChIKey of [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
The InChIKey is OQBBGJKIMQFRNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O7/c1-3-24(33-21(29)22(2,25)26)15-6-13-7-16(24)11-23(9-13,10-15)30-12-19(27)31-17-5-4-14-8-18(17)32-20(14)28/h13-18H,3-12H2,1-2H3.
What are the key properties of [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate?
[2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate has a molecular weight of 470.51 g/mol, XLogP of 3.57, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethyl-5-[2-oxo-2-[(7-oxo-6-oxabicyclo[3.2.1]octan-4-yl)oxy]ethoxy]-2-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).