4,5-dihydroxy-6-methyloxane-2,3-dione

C6H8O5 — CID 123619824

IUPAC4,5-dihydroxy-6-methyloxane-2,3-dione
SMILESCC1OC(=O)C(=O)C(O)C1O
InChIInChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-4,7-8H,1H3
InChIKeyGNMGUSBNMZCXBE-UHFFFAOYSA-N
MW160.12 g/mol
LogP-1.78
Rot. Bonds

About 4,5-dihydroxy-6-methyloxane-2,3-dione

4,5-dihydroxy-6-methyloxane-2,3-dione (PubChem CID 123619824) has the molecular formula C6H8O5 and a molecular weight of 160.12 g/mol. Its IUPAC name is 4,5-dihydroxy-6-methyloxane-2,3-dione.

Molecular Properties

Compound Name4,5-dihydroxy-6-methyloxane-2,3-dione
PubChem CID123619824
Molecular FormulaC6H8O5
Molecular Weight160.12 g/mol
Exact Mass160.04
IUPAC Name4,5-dihydroxy-6-methyloxane-2,3-dione
SMILESCC1OC(=O)C(=O)C(O)C1O
InChIInChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-4,7-8H,1H3
InChIKeyGNMGUSBNMZCXBE-UHFFFAOYSA-N
XLogP-1.78
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.12
LogP ≤ 5-1.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-6-methyloxane-2,3-dione?
The IUPAC name of 4,5-dihydroxy-6-methyloxane-2,3-dione (CID 123619824) is 4,5-dihydroxy-6-methyloxane-2,3-dione.
What is the SMILES notation for 4,5-dihydroxy-6-methyloxane-2,3-dione?
The canonical SMILES for 4,5-dihydroxy-6-methyloxane-2,3-dione is CC1OC(=O)C(=O)C(O)C1O.
What is the InChIKey of 4,5-dihydroxy-6-methyloxane-2,3-dione?
The InChIKey is GNMGUSBNMZCXBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O5/c1-2-3(7)4(8)5(9)6(10)11-2/h2-4,7-8H,1H3.
What are the key properties of 4,5-dihydroxy-6-methyloxane-2,3-dione?
4,5-dihydroxy-6-methyloxane-2,3-dione has a molecular weight of 160.12 g/mol, XLogP of -1.78, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-6-methyloxane-2,3-dione is sourced from PubChem (CID 123619824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).