[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate

C13H12F6O6 — CID 23240056

IUPAC[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12C[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)C[C@H]1COC2=O
InChIInChI=1S/C13H12F6O6/c1-11-3-7(25-10(22)13(17,18)19)6(24-9(21)12(14,15)16)2-5(11)4-23-8(11)20/h5-7H,2-4H2,1H3/t5-,6+,7+,11-/m0/s1
InChIKeyGPFPVJDQXZSGBY-LLVCWYDASA-N
MW378.22 g/mol
LogP1.91
Rot. Bonds2

About [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate

[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate (PubChem CID 23240056) has the molecular formula C13H12F6O6 and a molecular weight of 378.22 g/mol. Its IUPAC name is [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate
PubChem CID23240056
Molecular FormulaC13H12F6O6
Molecular Weight378.22 g/mol
Exact Mass378.05
IUPAC Name[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate
SMILESC[C@]12C[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)C[C@H]1COC2=O
InChIInChI=1S/C13H12F6O6/c1-11-3-7(25-10(22)13(17,18)19)6(24-9(21)12(14,15)16)2-5(11)4-23-8(11)20/h5-7H,2-4H2,1H3/t5-,6+,7+,11-/m0/s1
InChIKeyGPFPVJDQXZSGBY-LLVCWYDASA-N
XLogP1.91
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate (CID 23240056) is [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate is C[C@]12C[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)C[C@H]1COC2=O.
What is the InChIKey of [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate?
The InChIKey is GPFPVJDQXZSGBY-LLVCWYDASA-N. The full InChI is InChI=1S/C13H12F6O6/c1-11-3-7(25-10(22)13(17,18)19)6(24-9(21)12(14,15)16)2-5(11)4-23-8(11)20/h5-7H,2-4H2,1H3/t5-,6+,7+,11-/m0/s1.
What are the key properties of [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate?
[(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate has a molecular weight of 378.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,5R,6R,7aS)-7a-methyl-1-oxo-6-(2,2,2-trifluoroacetyl)oxy-3,3a,4,5,6,7-hexahydro-2-benzofuran-5-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 23240056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).