4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate

C23H23F4O8- — CID 164747341

IUPAC4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)C(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13
InChIInChI=1S/C23H24F4O8/c24-22(25,19(30)31)23(26,27)20(32)34-16-12-4-11-13(17(28)33-15(11)16)14(12)18(29)35-21-5-8-1-9(6-21)3-10(2-8)7-21/h8-16H,1-7H2,(H,30,31)/p-1
InChIKeyUPBNCZPWNTXMAM-UHFFFAOYSA-M
MW503.42 g/mol
LogP1.24
Rot. Bonds6

About 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate

4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate (PubChem CID 164747341) has the molecular formula C23H23F4O8- and a molecular weight of 503.42 g/mol. Its IUPAC name is 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate.

Molecular Properties

Compound Name4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
PubChem CID164747341
Molecular FormulaC23H23F4O8-
Molecular Weight503.42 g/mol
Exact Mass503.13
IUPAC Name4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate
SMILESO=C1OC2C3CC(C2OC(=O)C(F)(F)C(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13
InChIInChI=1S/C23H24F4O8/c24-22(25,19(30)31)23(26,27)20(32)34-16-12-4-11-13(17(28)33-15(11)16)14(12)18(29)35-21-5-8-1-9(6-21)3-10(2-8)7-21/h8-16H,1-7H2,(H,30,31)/p-1
InChIKeyUPBNCZPWNTXMAM-UHFFFAOYSA-M
XLogP1.24
TPSA119.03 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.42
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate
CID 164746668
2,2,3,3-tetrafluoro-4-[(9-methoxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxy]-4-oxobutanoate
CID 164746286
(2-methyl-2-adamantyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264683
1,1-difluoro-2-[[9-[(2-methyl-1-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2-oxoethanesulfonic acid
CID 121481224
(2-methyl-2-adamantyl) 2-[2-(2,2-difluoropropanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 58264681
2-[[(1S)-9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 130308185
1,1-difluoro-2-oxo-2-[[5-oxo-9-[(2-propan-2-yl-2-adamantyl)oxycarbonyl]-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]ethanesulfonic acid
CID 88942352
(1-methylcyclohexyl) 2-[2,2-difluoro-2-(trioxidanylsulfanyl)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 89027563
2-[[9-(1-ethylcyclopentyl)oxycarbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88942340
(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
CID 118129159
(4-phenylpiperidin-1-ium-4-yl) 2-(2,2-dimethylpropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 167315239
[1,1,1-trifluoro-2-(trifluoromethyl)butan-2-yl] 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59172700

Frequently Asked Questions

What is the IUPAC name of 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate?
The IUPAC name of 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate (CID 164747341) is 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate.
What is the SMILES notation for 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate?
The canonical SMILES for 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate is O=C1OC2C3CC(C2OC(=O)C(F)(F)C(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13.
What is the InChIKey of 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate?
The InChIKey is UPBNCZPWNTXMAM-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H24F4O8/c24-22(25,19(30)31)23(26,27)20(32)34-16-12-4-11-13(17(28)33-15(11)16)14(12)18(29)35-21-5-8-1-9(6-21)3-10(2-8)7-21/h8-16H,1-7H2,(H,30,31)/p-1.
What are the key properties of 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate?
4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate has a molecular weight of 503.42 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2,3,3-tetrafluoro-4-oxobutanoate is sourced from PubChem (CID 164747341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).