(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

C24H32F2O6 — CID 170089429

IUPAC(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32F2O6/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26/h10-19,22,29H,3-9H2,1-2H3
InChIKeySLKBFJCTTGCUFL-UHFFFAOYSA-N
MW454.51 g/mol
LogP3.30
Rot. Bonds6

About (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 170089429) has the molecular formula C24H32F2O6 and a molecular weight of 454.51 g/mol. Its IUPAC name is (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID170089429
Molecular FormulaC24H32F2O6
Molecular Weight454.51 g/mol
Exact Mass454.22
IUPAC Name(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILESCCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(C)(F)F)C2CC3CC(C2)CC1C3
InChIInChI=1S/C24H32F2O6/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26/h10-19,22,29H,3-9H2,1-2H3
InChIKeySLKBFJCTTGCUFL-UHFFFAOYSA-N
XLogP3.30
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate with MolForge

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Related Compounds

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
(2-ethyl-2-adamantyl) 2-[2-(2-methylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 59554782
2-[[9-[2-[(2-ethyl-2-adamantyl)oxy]-2-oxoethoxy]carbonyl-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-1,1-difluoro-2-oxoethanesulfonic acid
CID 88869935
(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-propan-2-yl-2-adamantyl) 2-acetyloxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 177097416
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
(2-ethyl-2-adamantyl) 2,2-dimethylbutanoate;(3-hydroxy-1-adamantyl) 2,2-dimethylbutanoate;methyl 2-(2,2-dimethylbutanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 91532775
(2-methyl-2-adamantyl) 2-[2-(2,2-dimethylbutanoyloxy)acetyl]oxy-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 121368421
ethyl 2-(1-hydroxy-2-iodobutoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 129121513
1,1-difluoro-2-[5-[[9-[(2-methyl-2-adamantyl)oxycarbonyl]-5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl]oxy]-5-oxopentanoyl]oxyethanesulfonic acid
CID 154598468
(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

Frequently Asked Questions

What is the IUPAC name of (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The IUPAC name of (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 170089429) is (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.
What is the SMILES notation for (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The canonical SMILES for (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CCC1(OC(=O)C2C3CC4C(OC(=O)C42)C3OC(O)C(C)(F)F)C2CC3CC(C2)CC1C3.
What is the InChIKey of (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
The InChIKey is SLKBFJCTTGCUFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O6/c1-3-24(12-5-10-4-11(7-12)8-13(24)6-10)32-21(28)17-15-9-14-16(17)20(27)30-18(14)19(15)31-22(29)23(2,25)26/h10-19,22,29H,3-9H2,1-2H3.
What are the key properties of (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?
(2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate has a molecular weight of 454.51 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethyl-2-adamantyl) 2-(2,2-difluoro-1-hydroxypropoxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 170089429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).