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

C31H42F6O6 — CID 58855363

IUPAC5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(CC2C(=O)O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C31H42F6O6/c1-12-14-5-17(11-29(42,30(32,33)34)31(35,36)37)19(6-14)24(12)25-16-8-20(22(10-16)28(41)43-4-3-38)26(25)23-13(2)18-7-15(23)9-21(18)27(39)40/h12-26,38,42H,3-11H2,1-2H3,(H,39,40)
InChIKeyVHDFYXWVQKYUQH-UHFFFAOYSA-N
MW624.66 g/mol
LogP5.56
Rot. Bonds8

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

5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 58855363) has the molecular formula C31H42F6O6 and a molecular weight of 624.66 g/mol. Its IUPAC name is 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID58855363
Molecular FormulaC31H42F6O6
Molecular Weight624.66 g/mol
Exact Mass624.29
IUPAC Name5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid
SMILESCC1C2CC(CC2C(=O)O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2
InChIInChI=1S/C31H42F6O6/c1-12-14-5-17(11-29(42,30(32,33)34)31(35,36)37)19(6-14)24(12)25-16-8-20(22(10-16)28(41)43-4-3-38)26(25)23-13(2)18-7-15(23)9-21(18)27(39)40/h12-26,38,42H,3-11H2,1-2H3,(H,39,40)
InChIKeyVHDFYXWVQKYUQH-UHFFFAOYSA-N
XLogP5.56
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.66
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid (CID 58855363) is 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is CC1C2CC(CC2C(=O)O)C1C1C2CC(CC2C(=O)OCCO)C1C1C(C)C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C1C2.
What is the InChIKey of 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is VHDFYXWVQKYUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H42F6O6/c1-12-14-5-17(11-29(42,30(32,33)34)31(35,36)37)19(6-14)24(12)25-16-8-20(22(10-16)28(41)43-4-3-38)26(25)23-13(2)18-7-15(23)9-21(18)27(39)40/h12-26,38,42H,3-11H2,1-2H3,(H,39,40).
What are the key properties of 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid?
5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 624.66 g/mol, XLogP of 5.56, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-hydroxyethoxycarbonyl)-3-[3-methyl-6-[3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propyl]-2-bicyclo[2.2.1]heptanyl]-2-bicyclo[2.2.1]heptanyl]-6-methylbicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 58855363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).