6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

C31H45F3O6 — CID 89432254

IUPAC6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(=O)O)C1C1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C31H45F3O6/c1-13-15-6-18(12-30(3,39)31(32,33)34)20(7-15)25(13)26-17-9-21(22(10-17)28(36)37)27(26)24-14(2)19-8-16(24)11-23(19)29(38)40-5-4-35/h13-27,35,39H,4-12H2,1-3H3,(H,36,37)
InChIKeyOJIFOAHEEUIMFK-UHFFFAOYSA-N
MW570.69 g/mol
LogP5.01
Rot. Bonds8

About 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid

6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 89432254) has the molecular formula C31H45F3O6 and a molecular weight of 570.69 g/mol. Its IUPAC name is 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID89432254
Molecular FormulaC31H45F3O6
Molecular Weight570.69 g/mol
Exact Mass570.32
IUPAC Name6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(=O)O)C1C1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2
InChIInChI=1S/C31H45F3O6/c1-13-15-6-18(12-30(3,39)31(32,33)34)20(7-15)25(13)26-17-9-21(22(10-17)28(36)37)27(26)24-14(2)19-8-16(24)11-23(19)29(38)40-5-4-35/h13-27,35,39H,4-12H2,1-3H3,(H,36,37)
InChIKeyOJIFOAHEEUIMFK-UHFFFAOYSA-N
XLogP5.01
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.69
LogP ≤ 55.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid (CID 89432254) is 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(CC2C(=O)OCCO)C1C1C2CC(CC2C(=O)O)C1C1C(C)C2CC(CC(C)(O)C(F)(F)F)C1C2.
What is the InChIKey of 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is OJIFOAHEEUIMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45F3O6/c1-13-15-6-18(12-30(3,39)31(32,33)34)20(7-15)25(13)26-17-9-21(22(10-17)28(36)37)27(26)24-14(2)19-8-16(24)11-23(19)29(38)40-5-4-35/h13-27,35,39H,4-12H2,1-3H3,(H,36,37).
What are the key properties of 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid?
6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 570.69 g/mol, XLogP of 5.01, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(2-hydroxyethoxycarbonyl)-3-methyl-2-bicyclo[2.2.1]heptanyl]-5-[3-methyl-6-(3,3,3-trifluoro-2-hydroxy-2-methylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 89432254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).