(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate

C10H10F3NO6S — CID 54052287

IUPAC(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate
SMILESCC=CC1OCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C10H10F3NO6S/c1-2-3-6-7-5(4-19-6)8(15)14(9(7)16)20-21(17,18)10(11,12)13/h2-3,6,15-16H,4H2,1H3
InChIKeyLTTHVAOGDXQPGG-UHFFFAOYSA-N
MW329.25 g/mol
LogP1.32
Rot. Bonds3

About (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate

(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate (PubChem CID 54052287) has the molecular formula C10H10F3NO6S and a molecular weight of 329.25 g/mol. Its IUPAC name is (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate
PubChem CID54052287
Molecular FormulaC10H10F3NO6S
Molecular Weight329.25 g/mol
Exact Mass329.02
IUPAC Name(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate
SMILESCC=CC1OCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O
InChIInChI=1S/C10H10F3NO6S/c1-2-3-6-7-5(4-19-6)8(15)14(9(7)16)20-21(17,18)10(11,12)13/h2-3,6,15-16H,4H2,1H3
InChIKeyLTTHVAOGDXQPGG-UHFFFAOYSA-N
XLogP1.32
TPSA97.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.25
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate?
The IUPAC name of (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate (CID 54052287) is (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate.
What is the SMILES notation for (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate?
The canonical SMILES for (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate is CC=CC1OCc2c1c(O)n(OS(=O)(=O)C(F)(F)F)c2O.
What is the InChIKey of (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate?
The InChIKey is LTTHVAOGDXQPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10F3NO6S/c1-2-3-6-7-5(4-19-6)8(15)14(9(7)16)20-21(17,18)10(11,12)13/h2-3,6,15-16H,4H2,1H3.
What are the key properties of (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate?
(4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate has a molecular weight of 329.25 g/mol, XLogP of 1.32, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4,6-dihydroxy-3-prop-1-enyl-1,3-dihydrofuro[3,4-c]pyrrol-5-yl) trifluoromethanesulfonate is sourced from PubChem (CID 54052287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).