[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

C24H32F6O5 — CID 20826509

IUPAC[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1C(O)C3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2
InChIInChI=1S/C24H32F6O5/c1-10-11(2)14-6-12(10)8-21(14,23(25,26)27)18(32)34-17-15-7-13(16(17)31)9-22(15,24(28,29)30)19(33)35-20(3,4)5/h10-17,31H,6-9H2,1-5H3
InChIKeyNOQIEAHJDAETHZ-UHFFFAOYSA-N
MW514.50 g/mol
LogP5.05
Rot. Bonds3

About [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate

[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 20826509) has the molecular formula C24H32F6O5 and a molecular weight of 514.50 g/mol. Its IUPAC name is [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
PubChem CID20826509
Molecular FormulaC24H32F6O5
Molecular Weight514.50 g/mol
Exact Mass514.22
IUPAC Name[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C(C(=O)OC1C(O)C3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2
InChIInChI=1S/C24H32F6O5/c1-10-11(2)14-6-12(10)8-21(14,23(25,26)27)18(32)34-17-15-7-13(16(17)31)9-22(15,24(28,29)30)19(33)35-20(3,4)5/h10-17,31H,6-9H2,1-5H3
InChIKeyNOQIEAHJDAETHZ-UHFFFAOYSA-N
XLogP5.05
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.50
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate (CID 20826509) is [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C(C(=O)OC1C(O)C3CC1C(C(=O)OC(C)(C)C)(C(F)(F)F)C3)(C(F)(F)F)C2.
What is the InChIKey of [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is NOQIEAHJDAETHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F6O5/c1-10-11(2)14-6-12(10)8-21(14,23(25,26)27)18(32)34-17-15-7-13(16(17)31)9-22(15,24(28,29)30)19(33)35-20(3,4)5/h10-17,31H,6-9H2,1-5H3.
What are the key properties of [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate?
[3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 514.50 g/mol, XLogP of 5.05, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-6-(trifluoromethyl)-2-bicyclo[2.2.1]heptanyl] 5,6-dimethyl-2-(trifluoromethyl)bicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 20826509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).