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

C23H28F2O7 — CID 70661109

IUPAC[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C23H28F2O7/c1-21(24,25)19(27)29-10-22-5-11-2-12(6-22)8-23(7-11,9-22)32-20(28)31-16-13-3-14-15(4-13)18(26)30-17(14)16/h11-17H,2-10H2,1H3
InChIKeyHCALLVZMHSXVNX-UHFFFAOYSA-N
MW454.47 g/mol
LogP3.63
Rot. Bonds5

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

[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate (PubChem CID 70661109) has the molecular formula C23H28F2O7 and a molecular weight of 454.47 g/mol. Its IUPAC name is [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate.

Molecular Properties

Compound Name[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
PubChem CID70661109
Molecular FormulaC23H28F2O7
Molecular Weight454.47 g/mol
Exact Mass454.18
IUPAC Name[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
SMILESCC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2
InChIInChI=1S/C23H28F2O7/c1-21(24,25)19(27)29-10-22-5-11-2-12(6-22)8-23(7-11,9-22)32-20(28)31-16-13-3-14-15(4-13)18(26)30-17(14)16/h11-17H,2-10H2,1H3
InChIKeyHCALLVZMHSXVNX-UHFFFAOYSA-N
XLogP3.63
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.47
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,2-difluoropropyl (2-ethyl-2-adamantyl) carbonate;2,2-difluoropropyl (3-hydroxy-1-adamantyl) carbonate;2,2-difluoropropyl (5-hydroxy-2-adamantyl) carbonate;2,2-difluoropropyl (2-methyl-2-adamantyl) carbonate;[3-[(2-ethyl-2-adamantyl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(2-methyl-2-adamantyl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate;phenyliodanuidylbenzene
CID 159803086
[3-(1-methylpiperidin-4-yl)oxycarbonyloxy-1-adamantyl]methyl 2,2-difluoropropanoate
CID 58571492
[3-[(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate
CID 71232332
[3-(2,2-difluoropropanoyloxymethyl)-1-adamantyl] 2,2,4,4,4-pentafluorobutanoate
CID 89088258
(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-(2,2-difluoropropanoyloxymethyl)prop-2-enoate
CID 90328375
cyclohexylmethyl 2,2-difluoropropanoate;[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;(5-oxooxolan-3-yl) 2,2-difluoropropanoate;tetrakis(triphenylsulfanium)
CID 159986410
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 159762765
bis([4-[2-[[3,5-bis[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);ethane;(3-hydroxy-1-adamantyl)methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate;[4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]methoxy]-2-oxoethoxy]phenyl]-diphenylsulfanium;bis([4-[2-[[3-[(2-methylpropan-2-yl)oxycarbonyloxy]-1-adamantyl]oxy]-2-oxoethoxy]phenyl]-diphenylsulfanium);tris((4-oxo-1-adamantyl) 2,2-difluoro-2-oxidoperoxysulfanylacetate);(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 158580997
(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;2-(4-methylcyclohexyl)propan-2-yl 2,2-dimethylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-dimethylbutanoate
CID 91536008
2-(1-adamantyl)propan-2-yl 2-methylbutanoate;(3-hydroxy-1-adamantyl) 2-methylbutanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2-methylbutanoate
CID 161469762
1-adamantylmethyl 2,2-difluoropropanoate;bis(1-(4-tert-butylphenyl)thian-1-ium);cyclohexylmethyl 2,2-difluoropropanoate;bis((3-hydroxy-1-adamantyl)methyl 2,2-difluoropropanoate);[3-(4-methylphenyl)-1-adamantyl]methyl 2,2-difluoropropanoate;(4-oxo-1-adamantyl) 2,2-difluoropropanoate;(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 2,2-difluoropropanoate;pentakis(1-phenylthian-1-ium)
CID 159718716
[3-[[2-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)acetyl]oxymethyl]-1-adamantyl]methyl 2,2-difluoro-2-oxidoperoxysulfanylacetate
CID 59171082

Frequently Asked Questions

What is the IUPAC name of [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The IUPAC name of [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate (CID 70661109) is [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate.
What is the SMILES notation for [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The canonical SMILES for [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate is CC(F)(F)C(=O)OCC12CC3CC(C1)CC(OC(=O)OC1C4CC5C(=O)OC1C5C4)(C3)C2.
What is the InChIKey of [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
The InChIKey is HCALLVZMHSXVNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2O7/c1-21(24,25)19(27)29-10-22-5-11-2-12(6-22)8-23(7-11,9-22)32-20(28)31-16-13-3-14-15(4-13)18(26)30-17(14)16/h11-17H,2-10H2,1H3.
What are the key properties of [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate?
[3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate has a molecular weight of 454.47 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl)oxycarbonyloxy]-1-adamantyl]methyl 2,2-difluoropropanoate is sourced from PubChem (CID 70661109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).