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

C21H23F2O7- — CID 164746668

IUPAC2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate
SMILESO=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13
InChIInChI=1S/C21H24F2O7/c22-21(23,19(26)27)29-16-12-4-11-13(17(24)28-15(11)16)14(12)18(25)30-20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2,(H,26,27)/p-1
InChIKeyFZPWMQWNRGPKJC-UHFFFAOYSA-M
MW425.40 g/mol
LogP1.03
Rot. Bonds5

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

2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate (PubChem CID 164746668) has the molecular formula C21H23F2O7- and a molecular weight of 425.40 g/mol. Its IUPAC name is 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate.

Molecular Properties

Compound Name2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate
PubChem CID164746668
Molecular FormulaC21H23F2O7-
Molecular Weight425.40 g/mol
Exact Mass425.14
IUPAC Name2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate
SMILESO=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13
InChIInChI=1S/C21H24F2O7/c22-21(23,19(26)27)29-16-12-4-11-13(17(24)28-15(11)16)14(12)18(25)30-20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2,(H,26,27)/p-1
InChIKeyFZPWMQWNRGPKJC-UHFFFAOYSA-M
XLogP1.03
TPSA101.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.40
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Launch Full Analysis

Related Compounds

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
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-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 170089429
(2-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
(9-carbonochloridoyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) adamantane-1-carboxylate
CID 118129159
2-[[9-[(2-ethyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-hydroxyethanesulfonic acid
CID 170092198
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-methylcyclopentyl) 2-methoxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 118563675
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

Frequently Asked Questions

What is the IUPAC name of 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate?
The IUPAC name of 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate (CID 164746668) is 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate.
What is the SMILES notation for 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate?
The canonical SMILES for 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate is O=C1OC2C3CC(C2OC(F)(F)C(=O)[O-])C(C(=O)OC24CC5CC(CC(C5)C2)C4)C13.
What is the InChIKey of 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate?
The InChIKey is FZPWMQWNRGPKJC-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H24F2O7/c22-21(23,19(26)27)29-16-12-4-11-13(17(24)28-15(11)16)14(12)18(25)30-20-5-8-1-9(6-20)3-10(2-8)7-20/h8-16H,1-7H2,(H,26,27)/p-1.
What are the key properties of 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate?
2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate has a molecular weight of 425.40 g/mol, XLogP of 1.03, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[9-(1-adamantyloxycarbonyl)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-2,2-difluoroacetate is sourced from PubChem (CID 164746668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).