3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

About 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate

3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (PubChem CID 157401149) has the molecular formula C121H141F6O14S3+3 and a molecular weight of 2029.63 g/mol. Its IUPAC name is 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

Molecular Properties

Compound Name	3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
PubChem CID	157401149
Molecular Formula	C121H141F6O14S3+3
Molecular Weight	2029.63 g/mol
Exact Mass	2027.94
IUPAC Name	3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
SMILES	CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)CC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)CC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1
InChI	InChI=1S/3C24H25O2S.C23H28F2O6.C13H20F2O.C13H18F2O/c31-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-11(14,15)7-12-3-9-2-10(4-12)6-13(16,5-9)8-12;1-12(14,15)7-13-4-8-2-9(5-13)11(16)10(3-8)6-13/h35-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,16H,2-8H2,1H3;8-10H,2-7H2,1H3/q3*+1;;;
InChIKey	BNEGFJNTTRVMAT-UHFFFAOYSA-N
XLogP	28.28
TPSA	195.10 Å²
H-Bond Donors	1
H-Bond Acceptors	14
Rotatable Bonds	26
Heavy Atoms	144
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2029.63
LogP ≤ 5	28.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The IUPAC name of 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate (CID 157401149) is 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate.

What is the SMILES notation for 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The canonical SMILES for 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is CC(F)(F)C(=O)OC1C2CC3C1OC(=O)C3C2C(=O)OC1(C)C2CC3CC(C2)CC1C3.CC(F)(F)CC12CC3CC(C1)C(=O)C(C3)C2.CC(F)(F)CC12CC3CC(CC(O)(C3)C1)C2.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.CCC(C)(C)C(=O)Oc1ccc([S+](c2ccccc2)c2ccccc2)cc1.

What is the InChIKey of 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

The InChIKey is BNEGFJNTTRVMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H25O2S.C23H28F2O6.C13H20F2O.C13H18F2O/c3*1-4-24(2,3)23(25)26-19-15-17-22(18-16-19)27(20-11-7-5-8-12-20)21-13-9-6-10-14-21;1-22(11-4-9-3-10(6-11)7-12(22)5-9)31-20(27)16-14-8-13-15(16)19(26)29-17(13)18(14)30-21(28)23(2,24)25;1-11(14,15)7-12-3-9-2-10(4-12)6-13(16,5-9)8-12;1-12(14,15)7-13-4-8-2-9(5-13)11(16)10(3-8)6-13/h3*5-18H,4H2,1-3H3;9-18H,3-8H2,1-2H3;9-10,16H,2-8H2,1H3;8-10H,2-7H2,1H3/q3*+1;;;.

What are the key properties of 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate?

Where does this data come from?

All data for 3-(2,2-difluoropropyl)adamantan-1-ol;5-(2,2-difluoropropyl)adamantan-2-one;tris([4-(2,2-dimethylbutanoyloxy)phenyl]-diphenylsulfanium);(2-methyl-2-adamantyl) 2-(2,2-difluoropropanoyloxy)-5-oxo-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate is sourced from PubChem (CID 157401149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).