1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate

C32H42F12O6 — CID 162588285

IUPAC1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate
SMILESCCC(CCCC(C)C(=O)OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H42F12O6/c1-3-16(26(46)50-24-12-19-10-20(24)11-23(19)28(48,31(39,40)41)32(42,43)44)6-4-5-15(2)25(45)49-14-22-9-17-7-18(22)8-21(17)13-27(47,29(33,34)35)30(36,37)38/h15-24,47-48H,3-14H2,1-2H3
InChIKeyNFRYIRQASKKMIJ-UHFFFAOYSA-N
MW750.66 g/mol
LogP8.08
Rot. Bonds13

About 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate

1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate (PubChem CID 162588285) has the molecular formula C32H42F12O6 and a molecular weight of 750.66 g/mol. Its IUPAC name is 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate.

Molecular Properties

Compound Name1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate
PubChem CID162588285
Molecular FormulaC32H42F12O6
Molecular Weight750.66 g/mol
Exact Mass750.28
IUPAC Name1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate
SMILESCCC(CCCC(C)C(=O)OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C32H42F12O6/c1-3-16(26(46)50-24-12-19-10-20(24)11-23(19)28(48,31(39,40)41)32(42,43)44)6-4-5-15(2)25(45)49-14-22-9-17-7-18(22)8-21(17)13-27(47,29(33,34)35)30(36,37)38/h15-24,47-48H,3-14H2,1-2H3
InChIKeyNFRYIRQASKKMIJ-UHFFFAOYSA-N
XLogP8.08
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500750.66
LogP ≤ 58.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate?
The IUPAC name of 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate (CID 162588285) is 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate.
What is the SMILES notation for 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate?
The canonical SMILES for 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate is CCC(CCCC(C)C(=O)OCC1CC2CC1CC2CC(O)(C(F)(F)F)C(F)(F)F)C(=O)OC1CC2CC1CC2C(O)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate?
The InChIKey is NFRYIRQASKKMIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42F12O6/c1-3-16(26(46)50-24-12-19-10-20(24)11-23(19)28(48,31(39,40)41)32(42,43)44)6-4-5-15(2)25(45)49-14-22-9-17-7-18(22)8-21(17)13-27(47,29(33,34)35)30(36,37)38/h15-24,47-48H,3-14H2,1-2H3.
What are the key properties of 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate?
1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate has a molecular weight of 750.66 g/mol, XLogP of 8.08, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[5-(1,1,1,3,3,3-hexafluoro-2-hydroxypropan-2-yl)-2-bicyclo[2.2.1]heptanyl] 7-O-[[5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]methyl] 2-ethyl-6-methylheptanedioate is sourced from PubChem (CID 162588285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).