5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one

C11H16O5 — CID 139588650

IUPAC5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one
SMILESCC[C@H](O)[C@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O5/c1-4-7(12)11(14)10-6(2)16-9(13)5-8(10)15-3/h5,7,11-12,14H,4H2,1-3H3/t7-,11-/m0/s1
InChIKeyGNJCYJKKXOQBEI-CPCISQLKSA-N
MW228.24 g/mol
LogP0.76
Rot. Bonds4

About 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one

5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one (PubChem CID 139588650) has the molecular formula C11H16O5 and a molecular weight of 228.24 g/mol. Its IUPAC name is 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one.

Molecular Properties

Compound Name5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one
PubChem CID139588650
Molecular FormulaC11H16O5
Molecular Weight228.24 g/mol
Exact Mass228.10
IUPAC Name5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one
SMILESCC[C@H](O)[C@H](O)c1c(OC)cc(=O)oc1C
InChIInChI=1S/C11H16O5/c1-4-7(12)11(14)10-6(2)16-9(13)5-8(10)15-3/h5,7,11-12,14H,4H2,1-3H3/t7-,11-/m0/s1
InChIKeyGNJCYJKKXOQBEI-CPCISQLKSA-N
XLogP0.76
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.24
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The IUPAC name of 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one (CID 139588650) is 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one.
What is the SMILES notation for 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The canonical SMILES for 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one is CC[C@H](O)[C@H](O)c1c(OC)cc(=O)oc1C.
What is the InChIKey of 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one?
The InChIKey is GNJCYJKKXOQBEI-CPCISQLKSA-N. The full InChI is InChI=1S/C11H16O5/c1-4-7(12)11(14)10-6(2)16-9(13)5-8(10)15-3/h5,7,11-12,14H,4H2,1-3H3/t7-,11-/m0/s1.
What are the key properties of 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one?
5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one has a molecular weight of 228.24 g/mol, XLogP of 0.76, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1R,2S)-1,2-dihydroxybutyl]-4-methoxy-6-methylpyran-2-one is sourced from PubChem (CID 139588650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).