[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

C12H9F9O8 — CID 91740609

IUPAC[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCO[C@@H]1OC[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C12H9F9O8/c1-25-6-5(29-9(24)12(19,20)21)4(28-8(23)11(16,17)18)3(2-26-6)27-7(22)10(13,14)15/h3-6H,2H2,1H3/t3-,4+,5+,6-/m1/s1
InChIKeyDSZMRTJLRNFUPV-DPYQTVNSSA-N
MW452.18 g/mol
LogP1.41
Rot. Bonds4

About [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate

[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 91740609) has the molecular formula C12H9F9O8 and a molecular weight of 452.18 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
PubChem CID91740609
Molecular FormulaC12H9F9O8
Molecular Weight452.18 g/mol
Exact Mass452.02
IUPAC Name[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate
SMILESCO[C@@H]1OC[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F
InChIInChI=1S/C12H9F9O8/c1-25-6-5(29-9(24)12(19,20)21)4(28-8(23)11(16,17)18)3(2-26-6)27-7(22)10(13,14)15/h3-6H,2H2,1H3/t3-,4+,5+,6-/m1/s1
InChIKeyDSZMRTJLRNFUPV-DPYQTVNSSA-N
XLogP1.41
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.18
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate 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 [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate (CID 91740609) is [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is CO[C@@H]1OC[C@@H](OC(=O)C(F)(F)F)[C@H](OC(=O)C(F)(F)F)[C@@H]1OC(=O)C(F)(F)F.
What is the InChIKey of [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is DSZMRTJLRNFUPV-DPYQTVNSSA-N. The full InChI is InChI=1S/C12H9F9O8/c1-25-6-5(29-9(24)12(19,20)21)4(28-8(23)11(16,17)18)3(2-26-6)27-7(22)10(13,14)15/h3-6H,2H2,1H3/t3-,4+,5+,6-/m1/s1.
What are the key properties of [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate?
[(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 452.18 g/mol, XLogP of 1.41, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4S,5S,6R)-6-methoxy-4,5-bis[(2,2,2-trifluoroacetyl)oxy]oxan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 91740609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).