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

C23H28F2O8 — CID 58264714

IUPAC[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C23H28F2O8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16/h11-14,16-17,29H,2-10H2,1H3
InChIKeyWRHWBHGUXCQKKE-UHFFFAOYSA-N
MW470.47 g/mol
LogP1.90
Rot. Bonds6

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

[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate (PubChem CID 58264714) has the molecular formula C23H28F2O8 and a molecular weight of 470.47 g/mol. Its IUPAC name is [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
PubChem CID58264714
Molecular FormulaC23H28F2O8
Molecular Weight470.47 g/mol
Exact Mass470.18
IUPAC Name[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2
InChIInChI=1S/C23H28F2O8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16/h11-14,16-17,29H,2-10H2,1H3
InChIKeyWRHWBHGUXCQKKE-UHFFFAOYSA-N
XLogP1.90
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.47
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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

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Related Compounds

[2-[(3-Hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264645
[2-[(3-Hydroxy-1-adamantyl)oxy]-2-oxoethyl] 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264646
[2-(1-Methylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264647
[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264650
[2-(1-Ethylcyclohexyl)oxy-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264651
[2-[(2-Ethyl-2-adamantyl)oxy]-2-oxoethyl] 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264652
(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-[(2-Methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264655
[3-(2-Hydroxyethoxy)-1-adamantyl]methyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264656
2-[2-[(2-Methyl-2-adamantyl)oxy]-2-oxoethoxy]ethyl 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264658
(2-Methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264659
[2-[(3-Hydroxy-1-adamantyl)methoxy]-2-oxoethyl] 2-(2,2-difluoro-2-oxidoperoxysulfanylacetyl)oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264660

Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The IUPAC name of [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate (CID 58264714) is [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate.
What is the SMILES notation for [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The canonical SMILES for [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate is CC(F)(F)C(=O)OC12CC3CC(O)(CC(OCC(=O)OC4C5CC6C(=O)OC4C6C5)(C3)C1)C2.
What is the InChIKey of [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
The InChIKey is WRHWBHGUXCQKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O8/c1-20(24,25)19(28)33-23-6-11-4-21(29,9-23)8-22(5-11,10-23)30-7-15(26)31-16-12-2-13-14(3-12)18(27)32-17(13)16/h11-14,16-17,29H,2-10H2,1H3.
What are the key properties of [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate?
[3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate has a molecular weight of 470.47 g/mol, XLogP of 1.90, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-5-[2-oxo-2-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]ethoxy]-1-adamantyl] 2,2-difluoropropanoate is sourced from PubChem (CID 58264714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).