6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

C13H18O5 — CID 102134982

IUPAC6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C(C)=C/C(O)C(C)O)oc(=O)c1C
InChIInChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3/b7-5+
InChIKeyAFUDNHIBDYALNP-FNORWQNLSA-N
MW254.28 g/mol
LogP1.10
Rot. Bonds4

About 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one

6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one (PubChem CID 102134982) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
PubChem CID102134982
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one
SMILESCOc1cc(/C(C)=C/C(O)C(C)O)oc(=O)c1C
InChIInChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3/b7-5+
InChIKeyAFUDNHIBDYALNP-FNORWQNLSA-N
XLogP1.10
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one (CID 102134982) is 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one is COc1cc(/C(C)=C/C(O)C(C)O)oc(=O)c1C.
What is the InChIKey of 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
The InChIKey is AFUDNHIBDYALNP-FNORWQNLSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(5-10(15)9(3)14)11-6-12(17-4)8(2)13(16)18-11/h5-6,9-10,14-15H,1-4H3/b7-5+.
What are the key properties of 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one?
6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-4,5-dihydroxyhex-2-en-2-yl]-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 102134982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).