[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate

C6H3F3O7 — CID 87592835

IUPAC[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1OC(=O)[C@@](O)(OC(=O)C(F)(F)F)C1O
InChIInChI=1S/C6H3F3O7/c7-6(8,9)4(13)16-5(14)1(10)2(11)15-3(5)12/h1,10,14H/t1?,5-/m0/s1
InChIKeyDDPXRRBRDYNQNQ-LFEODUDPSA-N
MW244.08 g/mol
LogP-1.78
Rot. Bonds1

About [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate

[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 87592835) has the molecular formula C6H3F3O7 and a molecular weight of 244.08 g/mol. Its IUPAC name is [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID87592835
Molecular FormulaC6H3F3O7
Molecular Weight244.08 g/mol
Exact Mass243.98
IUPAC Name[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate
SMILESO=C1OC(=O)[C@@](O)(OC(=O)C(F)(F)F)C1O
InChIInChI=1S/C6H3F3O7/c7-6(8,9)4(13)16-5(14)1(10)2(11)15-3(5)12/h1,10,14H/t1?,5-/m0/s1
InChIKeyDDPXRRBRDYNQNQ-LFEODUDPSA-N
XLogP-1.78
TPSA110.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.08
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate (CID 87592835) is [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate is O=C1OC(=O)[C@@](O)(OC(=O)C(F)(F)F)C1O.
What is the InChIKey of [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is DDPXRRBRDYNQNQ-LFEODUDPSA-N. The full InChI is InChI=1S/C6H3F3O7/c7-6(8,9)4(13)16-5(14)1(10)2(11)15-3(5)12/h1,10,14H/t1?,5-/m0/s1.
What are the key properties of [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate?
[(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 244.08 g/mol, XLogP of -1.78, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3,4-dihydroxy-2,5-dioxooxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87592835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).