5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one

C10H14O5 — CID 10104673

IUPAC5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one
SMILESCC[C@H](O)c1oc(=O)cc(OC)c1CO
InChIInChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyJVACJZGMLHSRGA-ZETCQYMHSA-N
MW214.22 g/mol
LogP0.58
Rot. Bonds4

About 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one

5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one (PubChem CID 10104673) has the molecular formula C10H14O5 and a molecular weight of 214.22 g/mol. Its IUPAC name is 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one
PubChem CID10104673
Molecular FormulaC10H14O5
Molecular Weight214.22 g/mol
Exact Mass214.08
IUPAC Name5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one
SMILESCC[C@H](O)c1oc(=O)cc(OC)c1CO
InChIInChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m0/s1
InChIKeyJVACJZGMLHSRGA-ZETCQYMHSA-N
XLogP0.58
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 50.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one?
The IUPAC name of 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one (CID 10104673) is 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one.
What is the SMILES notation for 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one?
The canonical SMILES for 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one is CC[C@H](O)c1oc(=O)cc(OC)c1CO.
What is the InChIKey of 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one?
The InChIKey is JVACJZGMLHSRGA-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H14O5/c1-3-7(12)10-6(5-11)8(14-2)4-9(13)15-10/h4,7,11-12H,3,5H2,1-2H3/t7-/m0/s1.
What are the key properties of 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one?
5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one has a molecular weight of 214.22 g/mol, XLogP of 0.58, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)-6-[(1S)-1-hydroxypropyl]-4-methoxypyran-2-one is sourced from PubChem (CID 10104673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).