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

C9H12O5 — CID 155526601

IUPAC5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc(=O)oc(CO)c1[C@H](C)O
InChIInChI=1S/C9H12O5/c1-5(11)9-6(13-2)3-8(12)14-7(9)4-10/h3,5,10-11H,4H2,1-2H3/t5-/m0/s1
InChIKeyWYEQGMZAUXGEPR-YFKPBYRVSA-N
MW200.19 g/mol
LogP0.19
Rot. Bonds3

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

5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one (PubChem CID 155526601) has the molecular formula C9H12O5 and a molecular weight of 200.19 g/mol. Its IUPAC name is 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one.

Molecular Properties

Compound Name5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
PubChem CID155526601
Molecular FormulaC9H12O5
Molecular Weight200.19 g/mol
Exact Mass200.07
IUPAC Name5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one
SMILESCOc1cc(=O)oc(CO)c1[C@H](C)O
InChIInChI=1S/C9H12O5/c1-5(11)9-6(13-2)3-8(12)14-7(9)4-10/h3,5,10-11H,4H2,1-2H3/t5-/m0/s1
InChIKeyWYEQGMZAUXGEPR-YFKPBYRVSA-N
XLogP0.19
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.19
LogP ≤ 50.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The IUPAC name of 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one (CID 155526601) is 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one.
What is the SMILES notation for 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The canonical SMILES for 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one is COc1cc(=O)oc(CO)c1[C@H](C)O.
What is the InChIKey of 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
The InChIKey is WYEQGMZAUXGEPR-YFKPBYRVSA-N. The full InChI is InChI=1S/C9H12O5/c1-5(11)9-6(13-2)3-8(12)14-7(9)4-10/h3,5,10-11H,4H2,1-2H3/t5-/m0/s1.
What are the key properties of 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one?
5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one has a molecular weight of 200.19 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-hydroxyethyl]-6-(hydroxymethyl)-4-methoxypyran-2-one is sourced from PubChem (CID 155526601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).