6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione

C11H13FO6 — CID 167031391

IUPAC6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(C2OC(CO)C(O)C2O)C=C1F
InChIInChI=1S/C11H13FO6/c12-5-1-4(6(14)2-7(5)15)11-10(17)9(16)8(3-13)18-11/h1,4,8-11,13,16-17H,2-3H2
InChIKeyZOYKASMVNURYJG-UHFFFAOYSA-N
MW260.22 g/mol
LogP-1.52
Rot. Bonds2

About 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione

6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione (PubChem CID 167031391) has the molecular formula C11H13FO6 and a molecular weight of 260.22 g/mol. Its IUPAC name is 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione
PubChem CID167031391
Molecular FormulaC11H13FO6
Molecular Weight260.22 g/mol
Exact Mass260.07
IUPAC Name6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione
SMILESO=C1CC(=O)C(C2OC(CO)C(O)C2O)C=C1F
InChIInChI=1S/C11H13FO6/c12-5-1-4(6(14)2-7(5)15)11-10(17)9(16)8(3-13)18-11/h1,4,8-11,13,16-17H,2-3H2
InChIKeyZOYKASMVNURYJG-UHFFFAOYSA-N
XLogP-1.52
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-1.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_hal(17)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione with MolForge

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

Launch Full Analysis

Related Compounds

6-[(2S,3R,4S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]cyclohex-4-ene-1,3-dione
CID 158356577
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxane-3,4,5-triol
CID 54179921
5-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-1,3-diazinane-2,4,6-trione
CID 168992818
5-[(2S,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-imino-5H-pyrimidin-4-one
CID 140510094
(2S,3R,4R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 173365188
(2S,3R,4S,5R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 69447261
(2R,3R)-2,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 130395874
5-fluoro-1,3-bis[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]pyrimidine-2,4-dione
CID 22814532
2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 4670797
(2R,3S,5S,6R)-2,6-bis(hydroxymethyl)oxane-3,4,5-triol
CID 146048165
2-[(3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-2H-anthracen-1-one
CID 156769470
(1S,4R)-3-(hydroxymethyl)-2,7-dioxabicyclo[4.1.0]heptane-4,5-diol
CID 129027244

Frequently Asked Questions

What is the IUPAC name of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione?
The IUPAC name of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione (CID 167031391) is 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione.
What is the SMILES notation for 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione?
The canonical SMILES for 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione is O=C1CC(=O)C(C2OC(CO)C(O)C2O)C=C1F.
What is the InChIKey of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione?
The InChIKey is ZOYKASMVNURYJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13FO6/c12-5-1-4(6(14)2-7(5)15)11-10(17)9(16)8(3-13)18-11/h1,4,8-11,13,16-17H,2-3H2.
What are the key properties of 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione?
6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione has a molecular weight of 260.22 g/mol, XLogP of -1.52, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-fluorocyclohex-4-ene-1,3-dione is sourced from PubChem (CID 167031391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).