3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one

C6H8O5 — CID 54718472

IUPAC3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one
SMILESCC1(CO)OC(=O)C(O)=C1O
InChIInChI=1S/C6H8O5/c1-6(2-7)4(9)3(8)5(10)11-6/h7-9H,2H2,1H3
InChIKeyXCMYOYGAXVLLHG-UHFFFAOYSA-N
MW160.12 g/mol
LogP-0.38
Rot. Bonds1

About 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one

3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one (PubChem CID 54718472) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one.

Molecular Properties

Compound Name3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one
PubChem CID54718472
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one
SMILESCC1(CO)OC(=O)C(O)=C1O
InChIInChI=1S/C6H8O5/c1-6(2-7)4(9)3(8)5(10)11-6/h7-9H,2H2,1H3
InChIKeyXCMYOYGAXVLLHG-UHFFFAOYSA-N
XLogP-0.38
TPSA86.99 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-0.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one?
The IUPAC name of 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one (CID 54718472) is 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one.
What is the SMILES notation for 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one?
The canonical SMILES for 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one is CC1(CO)OC(=O)C(O)=C1O.
What is the InChIKey of 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one?
The InChIKey is XCMYOYGAXVLLHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-6(2-7)4(9)3(8)5(10)11-6/h7-9H,2H2,1H3.
What are the key properties of 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one?
3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one has a molecular weight of 160.12 g/mol, XLogP of -0.38, 1 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-5-(hydroxymethyl)-5-methylfuran-2-one is sourced from PubChem (CID 54718472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).