3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid

C29H47F3O6 — CID 90968531

IUPAC3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)C[C@H]1C(C)C2CC1C(C(C)(C)OCC(=O)O)C2
InChIInChI=1S/C18H30O5.C11H17F3O/c1-10(17(21)22-5)6-13-11(2)12-7-14(13)15(8-12)18(3,4)23-9-16(19)20;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h10-15H,6-9H2,1-5H3,(H,19,20);7-9,15H,2-6H2,1H3/t10?,11?,12?,13-,14?,15?;/m0./s1
InChIKeySBVJDZLUIRJKAN-HXXJJUOUSA-N
MW548.68 g/mol
LogP6.10
Rot. Bonds9

About 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid

3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid (PubChem CID 90968531) has the molecular formula C29H47F3O6 and a molecular weight of 548.68 g/mol. Its IUPAC name is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid.

Molecular Properties

Compound Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid
PubChem CID90968531
Molecular FormulaC29H47F3O6
Molecular Weight548.68 g/mol
Exact Mass548.33
IUPAC Name3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid
SMILESCC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)C[C@H]1C(C)C2CC1C(C(C)(C)OCC(=O)O)C2
InChIInChI=1S/C18H30O5.C11H17F3O/c1-10(17(21)22-5)6-13-11(2)12-7-14(13)15(8-12)18(3,4)23-9-16(19)20;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h10-15H,6-9H2,1-5H3,(H,19,20);7-9,15H,2-6H2,1H3/t10?,11?,12?,13-,14?,15?;/m0./s1
InChIKeySBVJDZLUIRJKAN-HXXJJUOUSA-N
XLogP6.10
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.68
LogP ≤ 56.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid with MolForge

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Related Compounds

2-[3,3,3-Trifluoro-2-hydroxy-2-(trifluoromethyl)propanoyl]oxyethyl 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 20826486
2-Hydroxyethyl 6-[[5,6-dimethyl-2-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 20826495
Tert-butyl 5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
CID 21020839
Tert-butyl 3,3,3-trifluoro-2-[[3-methyl-5-(2,2,4,4,4-pentafluoro-1,3,3-trihydroxybutyl)-2-bicyclo[2.2.1]heptanyl]methyl]-2-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 23520736
Tert-butyl 6-methyl-5-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylate
CID 23520742
Tert-butyl 3,3,3-trifluoro-2-[5-methyl-6-[3-methyl-5-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]propanoate
CID 57616842
[1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624020
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624025
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624062
[1-(2-Bicyclo[2.2.1]heptanyl)-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624064
[1-Cyclohexyl-4,4,4-trifluoro-3-hydroxy-3-(trifluoromethyl)butan-2-yl] 2,5,6-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624065
[1-(2-Bicyclo[2.2.1]heptanyl)-3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl] 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 57624094

Frequently Asked Questions

What is the IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid?
The IUPAC name of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid (CID 90968531) is 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid.
What is the SMILES notation for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid?
The canonical SMILES for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid is CC(O)(CC1CC2CCC1C2)C(F)(F)F.COC(=O)C(C)C[C@H]1C(C)C2CC1C(C(C)(C)OCC(=O)O)C2.
What is the InChIKey of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid?
The InChIKey is SBVJDZLUIRJKAN-HXXJJUOUSA-N. The full InChI is InChI=1S/C18H30O5.C11H17F3O/c1-10(17(21)22-5)6-13-11(2)12-7-14(13)15(8-12)18(3,4)23-9-16(19)20;1-10(15,11(12,13)14)6-9-5-7-2-3-8(9)4-7/h10-15H,6-9H2,1-5H3,(H,19,20);7-9,15H,2-6H2,1H3/t10?,11?,12?,13-,14?,15?;/m0./s1.
What are the key properties of 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid?
3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid has a molecular weight of 548.68 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bicyclo[2.2.1]heptanyl)-1,1,1-trifluoro-2-methylpropan-2-ol;2-[2-[(6S)-6-(3-methoxy-2-methyl-3-oxopropyl)-5-methyl-2-bicyclo[2.2.1]heptanyl]propan-2-yloxy]acetic acid is sourced from PubChem (CID 90968531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).