2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

C42H64F6O5 — CID 162005263

IUPAC2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C1(COC(=O)C1)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC1(OC(=O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C17H28O2.C13H18F6O.C12H18O2/c1-4-17(7-5-6-8-17)19-16(18)15-10-13-9-14(15)12(3)11(13)2;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-8(2)10-3-9(7)4-12(10)5-11(13)14-6-12/h11-15H,4-10H2,1-3H3;6-10,20H,3-5H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyYSTBSTQTOIKQOD-UHFFFAOYSA-N
MW762.96 g/mol
LogP10.57
Rot. Bonds5

About 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate

2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 162005263) has the molecular formula C42H64F6O5 and a molecular weight of 762.96 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
PubChem CID162005263
Molecular FormulaC42H64F6O5
Molecular Weight762.96 g/mol
Exact Mass762.47
IUPAC Name2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate
SMILESCC1C2CC(C1C)C1(COC(=O)C1)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC1(OC(=O)C2CC3CC2C(C)C3C)CCCC1
InChIInChI=1S/C17H28O2.C13H18F6O.C12H18O2/c1-4-17(7-5-6-8-17)19-16(18)15-10-13-9-14(15)12(3)11(13)2;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-8(2)10-3-9(7)4-12(10)5-11(13)14-6-12/h11-15H,4-10H2,1-3H3;6-10,20H,3-5H2,1-2H3;7-10H,3-6H2,1-2H3
InChIKeyYSTBSTQTOIKQOD-UHFFFAOYSA-N
XLogP10.57
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.96
LogP ≤ 510.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate (CID 162005263) is 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is CC1C2CC(C1C)C1(COC(=O)C1)C2.CC1C2CC(CC(O)(C(F)(F)F)C(F)(F)F)C(C2)C1C.CCC1(OC(=O)C2CC3CC2C(C)C3C)CCCC1.
What is the InChIKey of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is YSTBSTQTOIKQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O2.C13H18F6O.C12H18O2/c1-4-17(7-5-6-8-17)19-16(18)15-10-13-9-14(15)12(3)11(13)2;1-6-7(2)10-4-8(6)3-9(10)5-11(20,12(14,15)16)13(17,18)19;1-7-8(2)10-3-9(7)4-12(10)5-11(13)14-6-12/h11-15H,4-10H2,1-3H3;6-10,20H,3-5H2,1-2H3;7-10H,3-6H2,1-2H3.
What are the key properties of 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate?
2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 762.96 g/mol, XLogP of 10.57, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-2-bicyclo[2.2.1]heptanyl)methyl]-1,1,1,3,3,3-hexafluoropropan-2-ol;5,6-dimethylspiro[bicyclo[2.2.1]heptane-2,4'-oxolane]-2'-one;(1-ethylcyclopentyl) 5,6-dimethylbicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 162005263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).