1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

C17H18F6O7 — CID 139317951

IUPAC1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)O[C@H]3O[C@H]12
InChIInChI=1S/C17H18F6O7/c1-6-8-9(26-11(6)24)10-13(27-8)30-15(29-10)4-2-7(3-5-15)12(25)28-14(16(18,19)20)17(21,22)23/h6-10,13-14H,2-5H2,1H3/t6?,7?,8-,9+,10-,13-,15?/m1/s1
InChIKeyPXDUOHVDWNHCNX-UIXAUVILSA-N
MW448.31 g/mol
LogP2.61
Rot. Bonds2

About 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate

1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (PubChem CID 139317951) has the molecular formula C17H18F6O7 and a molecular weight of 448.31 g/mol. Its IUPAC name is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.

Molecular Properties

Compound Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
PubChem CID139317951
Molecular FormulaC17H18F6O7
Molecular Weight448.31 g/mol
Exact Mass448.10
IUPAC Name1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate
SMILESCC1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)O[C@H]3O[C@H]12
InChIInChI=1S/C17H18F6O7/c1-6-8-9(26-11(6)24)10-13(27-8)30-15(29-10)4-2-7(3-5-15)12(25)28-14(16(18,19)20)17(21,22)23/h6-10,13-14H,2-5H2,1H3/t6?,7?,8-,9+,10-,13-,15?/m1/s1
InChIKeyPXDUOHVDWNHCNX-UIXAUVILSA-N
XLogP2.61
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The IUPAC name of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate (CID 139317951) is 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate.
What is the SMILES notation for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The canonical SMILES for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is CC1C(=O)O[C@@H]2[C@H]3OC4(CCC(C(=O)OC(C(F)(F)F)C(F)(F)F)CC4)O[C@H]3O[C@H]12.
What is the InChIKey of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
The InChIKey is PXDUOHVDWNHCNX-UIXAUVILSA-N. The full InChI is InChI=1S/C17H18F6O7/c1-6-8-9(26-11(6)24)10-13(27-8)30-15(29-10)4-2-7(3-5-15)12(25)28-14(16(18,19)20)17(21,22)23/h6-10,13-14H,2-5H2,1H3/t6?,7?,8-,9+,10-,13-,15?/m1/s1.
What are the key properties of 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate?
1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate has a molecular weight of 448.31 g/mol, XLogP of 2.61, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,3,3,3-hexafluoropropan-2-yl (1S,2R,6R,8R)-9-methyl-10-oxospiro[3,5,7,11-tetraoxatricyclo[6.3.0.02,6]undecane-4,4'-cyclohexane]-1'-carboxylate is sourced from PubChem (CID 139317951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).