2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate

C51H94F6O7 — CID 158064620

IUPAC2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)C1CC2COC(=O)C2C1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2.C15H24O4.C13H18F6O.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-15(3,4)14(17)19-9(2)10-6-11-8-18-13(16)12(11)7-10;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;;;/h11-14H,5-10H2,1-4H3;9-12H,5-8H2,1-4H3;6-10,20H,3-5H2,1-2H3;6*1H4
InChIKeyFLBLMUKNEKIRCM-UHFFFAOYSA-N
MW933.29 g/mol
LogP14.71
Rot. Bonds9

About 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate (PubChem CID 158064620) has the molecular formula C51H94F6O7 and a molecular weight of 933.29 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
PubChem CID158064620
Molecular FormulaC51H94F6O7
Molecular Weight933.29 g/mol
Exact Mass932.69
IUPAC Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate
SMILESC.C.C.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)C1CC2COC(=O)C2C1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3
InChIInChI=1S/C17H28O2.C15H24O4.C13H18F6O.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-15(3,4)14(17)19-9(2)10-6-11-8-18-13(16)12(11)7-10;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;;;/h11-14H,5-10H2,1-4H3;9-12H,5-8H2,1-4H3;6-10,20H,3-5H2,1-2H3;6*1H4
InChIKeyFLBLMUKNEKIRCM-UHFFFAOYSA-N
XLogP14.71
TPSA99.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500933.29
LogP ≤ 514.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate?
The IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate (CID 158064620) is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate.
What is the SMILES notation for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate?
The canonical SMILES for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate is C.C.C.C.C.C.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC(C)(C)C(=O)OC(C)C1CC2COC(=O)C2C1.CCC(C)(C)C(=O)OC1(C)C2CC3CC(C2)CC1C3.
What is the InChIKey of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate?
The InChIKey is FLBLMUKNEKIRCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C15H24O4.C13H18F6O.6CH4/c1-5-16(2,3)15(18)19-17(4)13-7-11-6-12(9-13)10-14(17)8-11;1-5-15(3,4)14(17)19-9(2)10-6-11-8-18-13(16)12(11)7-10;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;;;;;;/h11-14H,5-10H2,1-4H3;9-12H,5-8H2,1-4H3;6-10,20H,3-5H2,1-2H3;6*1H4.
What are the key properties of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate?
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate has a molecular weight of 933.29 g/mol, XLogP of 14.71, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;methane;(2-methyl-2-adamantyl) 2,2-dimethylbutanoate;1-(3-oxo-1,3a,4,5,6,6a-hexahydrocyclopenta[c]furan-5-yl)ethyl 2,2-dimethylbutanoate is sourced from PubChem (CID 158064620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).