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
SMILESC1C(=O)C(C=C(C1=O)F)C2C(C(C(O2)CO)O)O
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-1.10
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
SMILESC1C(=O)C(C=C(C1=O)F)C2C(C(C(O2)CO)O)O
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-1.10
TPSA104.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity406

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.22
LogP ≤ 5-1.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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 C1C(=O)C(C=C(C1=O)F)C2C(C(C(O2)CO)O)O.
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 -1.10, 2 rotatable bonds, 3 hydrogen bond donors, and 7 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).