5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

C50H66F18O9 — CID 59343009

IUPAC5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C50H66F18O9/c1-7-39(5,36(70)76-34(31-19-24-9-10-27(31)14-24)21-42(72,45(51,52)53)46(54,55)56)23-40(6,37(71)77-41(8-2)29-15-25-13-26(17-29)18-30(41)16-25)22-38(3,4)35(69)75-33-20-28(43(73,47(57,58)59)48(60,61)62)11-12-32(33)44(74,49(63,64)65)50(66,67)68/h24-34,72-74H,7-23H2,1-6H3
InChIKeyVKVZIAZEDWWYNY-UHFFFAOYSA-N
MW1153.03 g/mol
LogP13.00
Rot. Bonds17

About 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate

5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (PubChem CID 59343009) has the molecular formula C50H66F18O9 and a molecular weight of 1153.03 g/mol. Its IUPAC name is 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.

Molecular Properties

Compound Name5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
PubChem CID59343009
Molecular FormulaC50H66F18O9
Molecular Weight1153.03 g/mol
Exact Mass1152.44
IUPAC Name5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate
SMILESCCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C50H66F18O9/c1-7-39(5,36(70)76-34(31-19-24-9-10-27(31)14-24)21-42(72,45(51,52)53)46(54,55)56)23-40(6,37(71)77-41(8-2)29-15-25-13-26(17-29)18-30(41)16-25)22-38(3,4)35(69)75-33-20-28(43(73,47(57,58)59)48(60,61)62)11-12-32(33)44(74,49(63,64)65)50(66,67)68/h24-34,72-74H,7-23H2,1-6H3
InChIKeyVKVZIAZEDWWYNY-UHFFFAOYSA-N
XLogP13.00
TPSA139.59 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001153.03
LogP ≤ 513.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The IUPAC name of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate (CID 59343009) is 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate.
What is the SMILES notation for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The canonical SMILES for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is CCC(C)(CC(C)(CC(C)(C)C(=O)OC1CC(C(O)(C(F)(F)F)C(F)(F)F)CCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(CC)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
The InChIKey is VKVZIAZEDWWYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H66F18O9/c1-7-39(5,36(70)76-34(31-19-24-9-10-27(31)14-24)21-42(72,45(51,52)53)46(54,55)56)23-40(6,37(71)77-41(8-2)29-15-25-13-26(17-29)18-30(41)16-25)22-38(3,4)35(69)75-33-20-28(43(73,47(57,58)59)48(60,61)62)11-12-32(33)44(74,49(63,64)65)50(66,67)68/h24-34,72-74H,7-23H2,1-6H3.
What are the key properties of 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate?
5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate has a molecular weight of 1153.03 g/mol, XLogP of 13.00, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 1-O-[2,5-bis(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 3-O-(2-ethyl-2-adamantyl) 1,1,3,5-tetramethylheptane-1,3,5-tricarboxylate is sourced from PubChem (CID 59343009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).