5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one

C11H14O5 — CID 85107067

IUPAC5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1c(CO)c(C=CCO)oc(=O)c1C
InChIInChI=1S/C11H14O5/c1-7-10(15-2)8(6-13)9(4-3-5-12)16-11(7)14/h3-4,12-13H,5-6H2,1-2H3
InChIKeyIULDMOXKVBKTBV-UHFFFAOYSA-N
MW226.23 g/mol
LogP0.45
Rot. Bonds4

About 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one

5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one (PubChem CID 85107067) has the molecular formula C11H14O5 and a molecular weight of 226.23 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one
PubChem CID85107067
Molecular FormulaC11H14O5
Molecular Weight226.23 g/mol
Exact Mass226.08
IUPAC Name5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one
SMILESCOc1c(CO)c(C=CCO)oc(=O)c1C
InChIInChI=1S/C11H14O5/c1-7-10(15-2)8(6-13)9(4-3-5-12)16-11(7)14/h3-4,12-13H,5-6H2,1-2H3
InChIKeyIULDMOXKVBKTBV-UHFFFAOYSA-N
XLogP0.45
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.23
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one?
The IUPAC name of 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one (CID 85107067) is 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one?
The canonical SMILES for 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one is COc1c(CO)c(C=CCO)oc(=O)c1C.
What is the InChIKey of 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one?
The InChIKey is IULDMOXKVBKTBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O5/c1-7-10(15-2)8(6-13)9(4-3-5-12)16-11(7)14/h3-4,12-13H,5-6H2,1-2H3.
What are the key properties of 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one?
5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one has a molecular weight of 226.23 g/mol, XLogP of 0.45, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-(3-hydroxyprop-1-enyl)-4-methoxy-3-methylpyran-2-one is sourced from PubChem (CID 85107067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).