[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate

C12H15F3O4S — CID 11381389

IUPAC[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CCC=C(OS(=O)(=O)C(F)(F)F)[C@@]12CCCC2=O
InChIInChI=1S/C12H15F3O4S/c1-8-4-2-6-10(11(8)7-3-5-9(11)16)19-20(17,18)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-,11+/m1/s1
InChIKeyIDKBCUNCPUBYKL-KCJUWKMLSA-N
MW312.31 g/mol
LogP2.91
Rot. Bonds2

About [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate

[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate (PubChem CID 11381389) has the molecular formula C12H15F3O4S and a molecular weight of 312.31 g/mol. Its IUPAC name is [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
PubChem CID11381389
Molecular FormulaC12H15F3O4S
Molecular Weight312.31 g/mol
Exact Mass312.06
IUPAC Name[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate
SMILESC[C@@H]1CCC=C(OS(=O)(=O)C(F)(F)F)[C@@]12CCCC2=O
InChIInChI=1S/C12H15F3O4S/c1-8-4-2-6-10(11(8)7-3-5-9(11)16)19-20(17,18)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-,11+/m1/s1
InChIKeyIDKBCUNCPUBYKL-KCJUWKMLSA-N
XLogP2.91
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The IUPAC name of [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate (CID 11381389) is [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate.
What is the SMILES notation for [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The canonical SMILES for [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate is C[C@@H]1CCC=C(OS(=O)(=O)C(F)(F)F)[C@@]12CCCC2=O.
What is the InChIKey of [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
The InChIKey is IDKBCUNCPUBYKL-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H15F3O4S/c1-8-4-2-6-10(11(8)7-3-5-9(11)16)19-20(17,18)12(13,14)15/h6,8H,2-5,7H2,1H3/t8-,11+/m1/s1.
What are the key properties of [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate?
[(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate has a molecular weight of 312.31 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(5R,6R)-6-methyl-4-oxospiro[4.5]dec-9-en-10-yl] trifluoromethanesulfonate is sourced from PubChem (CID 11381389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).