7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

C58H78F12O12 — CID 59343015

IUPAC7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C58H78F12O12/c1-8-49(4,45(73)79-40(35-21-28-13-14-31(35)16-28)24-53(76,55(59,60)61)56(62,63)64)26-51(6,47(75)82-52(7)33-17-29-15-30(19-33)20-34(52)18-29)27-50(5,25-48(2,3)44(72)81-41-32-22-36-37(23-32)43(71)80-42(36)41)46(74)78-39-12-10-9-11-38(39)54(77,57(65,66)67)58(68,69)70/h28-42,76-77H,8-27H2,1-7H3
InChIKeyUVSBJOAKILQGKP-UHFFFAOYSA-N
MW1195.23 g/mol
LogP12.41
Rot. Bonds19

About 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate

7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (PubChem CID 59343015) has the molecular formula C58H78F12O12 and a molecular weight of 1195.23 g/mol. Its IUPAC name is 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.

Molecular Properties

Compound Name7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
PubChem CID59343015
Molecular FormulaC58H78F12O12
Molecular Weight1195.23 g/mol
Exact Mass1194.53
IUPAC Name7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate
SMILESCCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2
InChIInChI=1S/C58H78F12O12/c1-8-49(4,45(73)79-40(35-21-28-13-14-31(35)16-28)24-53(76,55(59,60)61)56(62,63)64)26-51(6,47(75)82-52(7)33-17-29-15-30(19-33)20-34(52)18-29)27-50(5,25-48(2,3)44(72)81-41-32-22-36-37(23-32)43(71)80-42(36)41)46(74)78-39-12-10-9-11-38(39)54(77,57(65,66)67)58(68,69)70/h28-42,76-77H,8-27H2,1-7H3
InChIKeyUVSBJOAKILQGKP-UHFFFAOYSA-N
XLogP12.41
TPSA171.96 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.23
LogP ≤ 512.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The IUPAC name of 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate (CID 59343015) is 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate.
What is the SMILES notation for 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The canonical SMILES for 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is CCC(C)(CC(C)(CC(C)(CC(C)(C)C(=O)OC1C2CC3C(=O)OC1C3C2)C(=O)OC1CCCCC1C(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1(C)C2CC3CC(C2)CC1C3)C(=O)OC(CC(O)(C(F)(F)F)C(F)(F)F)C1CC2CCC1C2.
What is the InChIKey of 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
The InChIKey is UVSBJOAKILQGKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H78F12O12/c1-8-49(4,45(73)79-40(35-21-28-13-14-31(35)16-28)24-53(76,55(59,60)61)56(62,63)64)26-51(6,47(75)82-52(7)33-17-29-15-30(19-33)20-34(52)18-29)27-50(5,25-48(2,3)44(72)81-41-32-22-36-37(23-32)43(71)80-42(36)41)46(74)78-39-12-10-9-11-38(39)54(77,57(65,66)67)58(68,69)70/h28-42,76-77H,8-27H2,1-7H3.
What are the key properties of 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate?
7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate has a molecular weight of 1195.23 g/mol, XLogP of 12.41, 19 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 7-O-[1-(2-bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butyl] 3-O-[2-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)cyclohexyl] 5-O-(2-methyl-2-adamantyl) 1-O-(5-oxo-4-oxatricyclo[4.2.1.03,7]nonan-2-yl) 1,1,3,5,7-pentamethylnonane-1,3,5,7-tetracarboxylate is sourced from PubChem (CID 59343015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).