4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one

C9H10O6 — CID 166746953

IUPAC4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one
SMILESCC(=O)C1=CC(O)(C(C)=O)C(O)C(=O)O1
InChIInChI=1S/C9H10O6/c1-4(10)6-3-9(14,5(2)11)7(12)8(13)15-6/h3,7,12,14H,1-2H3
InChIKeyRXVGJRBAHATEJA-UHFFFAOYSA-N
MW214.17 g/mol
LogP-1.30
Rot. Bonds2

About 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one

4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one (PubChem CID 166746953) has the molecular formula C9H10O6 and a molecular weight of 214.17 g/mol. Its IUPAC name is 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one.

Molecular Properties

Compound Name4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one
PubChem CID166746953
Molecular FormulaC9H10O6
Molecular Weight214.17 g/mol
Exact Mass214.05
IUPAC Name4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one
SMILESCC(=O)C1=CC(O)(C(C)=O)C(O)C(=O)O1
InChIInChI=1S/C9H10O6/c1-4(10)6-3-9(14,5(2)11)7(12)8(13)15-6/h3,7,12,14H,1-2H3
InChIKeyRXVGJRBAHATEJA-UHFFFAOYSA-N
XLogP-1.30
TPSA100.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.17
LogP ≤ 5-1.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one?
The IUPAC name of 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one (CID 166746953) is 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one.
What is the SMILES notation for 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one?
The canonical SMILES for 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one is CC(=O)C1=CC(O)(C(C)=O)C(O)C(=O)O1.
What is the InChIKey of 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one?
The InChIKey is RXVGJRBAHATEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O6/c1-4(10)6-3-9(14,5(2)11)7(12)8(13)15-6/h3,7,12,14H,1-2H3.
What are the key properties of 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one?
4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one has a molecular weight of 214.17 g/mol, XLogP of -1.30, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-diacetyl-3,4-dihydroxy-3H-pyran-2-one is sourced from PubChem (CID 166746953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).