3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane

C46H58F24O7 — CID 23405472

IUPAC3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
SMILESCOCCOCOC12CC3CC(C1)CC(C(C)CC1C(C4C5CC(C4C)C(C(OCOCCOC)(C(F)(F)F)C(F)(F)F)C5)C(C)(C)OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C46H58F24O7/c1-22(33-15-24-12-25(16-33)18-34(17-24,19-33)75-20-73-9-7-71-5)11-29-31(30-23(2)27-13-26(30)14-28(27)36(43(59,60)61,44(62,63)64)76-21-74-10-8-72-6)32(3,4)77-35(29,37(47,48)39(51,52)41(55,56)45(65,66)67)38(49,50)40(53,54)42(57,58)46(68,69)70/h22-31H,7-21H2,1-6H3
InChIKeySUOUOWPENLXIPW-UHFFFAOYSA-N
MW1178.91 g/mol
LogP14.11
Rot. Bonds23

About 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane

3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane (PubChem CID 23405472) has the molecular formula C46H58F24O7 and a molecular weight of 1178.91 g/mol. Its IUPAC name is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane.

Molecular Properties

Compound Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
PubChem CID23405472
Molecular FormulaC46H58F24O7
Molecular Weight1178.91 g/mol
Exact Mass1178.38
IUPAC Name3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane
SMILESCOCCOCOC12CC3CC(C1)CC(C(C)CC1C(C4C5CC(C4C)C(C(OCOCCOC)(C(F)(F)F)C(F)(F)F)C5)C(C)(C)OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2
InChIInChI=1S/C46H58F24O7/c1-22(33-15-24-12-25(16-33)18-34(17-24,19-33)75-20-73-9-7-71-5)11-29-31(30-23(2)27-13-26(30)14-28(27)36(43(59,60)61,44(62,63)64)76-21-74-10-8-72-6)32(3,4)77-35(29,37(47,48)39(51,52)41(55,56)45(65,66)67)38(49,50)40(53,54)42(57,58)46(68,69)70/h22-31H,7-21H2,1-6H3
InChIKeySUOUOWPENLXIPW-UHFFFAOYSA-N
XLogP14.11
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001178.91
LogP ≤ 514.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane with MolForge

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Related Compounds

4-fluoro-5,5,9,10-tetramethyl-4-[3,3,3-trifluoro-2-(2-methoxyethoxymethoxy)-2-(trifluoromethyl)propyl]tetracyclo[6.2.1.13,6.02,7]dodecane
CID 59986132
3-[3-[6-(2-methoxyethoxymethoxy)-5,5-bis(trifluoromethyl)-2-tricyclo[5.2.1.02,6]decanyl]butyl]-4-[2,2,4,7-tetramethyl-4-(trichloromethyl)-3-oxabicyclo[3.2.1]octan-6-yl]oxolane-2,5-dione
CID 23405542
1,1,1,2,2,3,3,4,4-nonafluoro-5-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]pentane
CID 102378165
N-[1-(1-adamantyl)ethyl]-2-(2-methoxyethylamino)acetamide;hydrochloride
CID 119675316
1-(1,1-difluoroethyl)-2-ethyl-1-fluoro-4-(2-methoxyethoxymethoxy)-4-methylcyclopentane
CID 58079136
(1S)-1-[(5S,7R)-3-phenylmethoxy-1-adamantyl]ethanol
CID 102486061
1,1-difluoro-2-[[3-(methoxymethoxy)-1-adamantyl]methoxy]-2-oxoethanesulfinic acid
CID 167141191
3-(1,1-difluoro-2,2-dimethylpropyl)-4-(2,2-dimethylpropyl)-2,2,3-trifluoro-1-(2-methoxyethoxymethoxy)-1-(trifluoromethyl)cyclopentane
CID 88539341
[3-[1-(2,2,3,3,4,4,4-heptafluorobutoxy)-1-oxopropan-2-yl]oxy-1-adamantyl]methyl 2-methylprop-2-enoate
CID 121323927
2-[3-[1-(4-ethenylphenoxy)ethoxy]-1-adamantyl]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 58491412
2-[(3-hydroxy-1-adamantyl)oxy]ethyl 2,2-difluoropropanoate
CID 59602370
(2S,3S)-3-[(1S,2R)-1-(2-methoxyethoxymethoxy)-2-methylbut-3-enyl]oxirane-2-carbaldehyde
CID 95565609

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The IUPAC name of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane (CID 23405472) is 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane.
What is the SMILES notation for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The canonical SMILES for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane is COCCOCOC12CC3CC(C1)CC(C(C)CC1C(C4C5CC(C4C)C(C(OCOCCOC)(C(F)(F)F)C(F)(F)F)C5)C(C)(C)OC1(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)(C3)C2.
What is the InChIKey of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
The InChIKey is SUOUOWPENLXIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58F24O7/c1-22(33-15-24-12-25(16-33)18-34(17-24,19-33)75-20-73-9-7-71-5)11-29-31(30-23(2)27-13-26(30)14-28(27)36(43(59,60)61,44(62,63)64)76-21-74-10-8-72-6)32(3,4)77-35(29,37(47,48)39(51,52)41(55,56)45(65,66)67)38(49,50)40(53,54)42(57,58)46(68,69)70/h22-31H,7-21H2,1-6H3.
What are the key properties of 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane?
3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane has a molecular weight of 1178.91 g/mol, XLogP of 14.11, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[1,1,1,3,3,3-hexafluoro-2-(2-methoxyethoxymethoxy)propan-2-yl]-3-methyl-2-bicyclo[2.2.1]heptanyl]-4-[2-[3-(2-methoxyethoxymethoxy)-1-adamantyl]propyl]-2,2-dimethyl-5,5-bis(1,1,2,2,3,3,4,4,4-nonafluorobutyl)oxolane is sourced from PubChem (CID 23405472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).