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

C12H18O5 — CID 170988452

IUPAC6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one
SMILESCCC[C@@H](O)[C@H](O)c1oc(=O)cc(OC)c1C
InChIInChI=1S/C12H18O5/c1-4-5-8(13)11(15)12-7(2)9(16-3)6-10(14)17-12/h6,8,11,13,15H,4-5H2,1-3H3/t8-,11+/m1/s1
InChIKeyLYHDGMCYBJZQGO-KCJUWKMLSA-N
MW242.27 g/mol
LogP1.15
Rot. Bonds5

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

6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one (PubChem CID 170988452) has the molecular formula C12H18O5 and a molecular weight of 242.27 g/mol. Its IUPAC name is 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one.

Molecular Properties

Compound Name6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one
PubChem CID170988452
Molecular FormulaC12H18O5
Molecular Weight242.27 g/mol
Exact Mass242.12
IUPAC Name6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one
SMILESCCC[C@@H](O)[C@H](O)c1oc(=O)cc(OC)c1C
InChIInChI=1S/C12H18O5/c1-4-5-8(13)11(15)12-7(2)9(16-3)6-10(14)17-12/h6,8,11,13,15H,4-5H2,1-3H3/t8-,11+/m1/s1
InChIKeyLYHDGMCYBJZQGO-KCJUWKMLSA-N
XLogP1.15
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.27
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one?
The IUPAC name of 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one (CID 170988452) is 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one.
What is the SMILES notation for 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one?
The canonical SMILES for 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one is CCC[C@@H](O)[C@H](O)c1oc(=O)cc(OC)c1C.
What is the InChIKey of 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one?
The InChIKey is LYHDGMCYBJZQGO-KCJUWKMLSA-N. The full InChI is InChI=1S/C12H18O5/c1-4-5-8(13)11(15)12-7(2)9(16-3)6-10(14)17-12/h6,8,11,13,15H,4-5H2,1-3H3/t8-,11+/m1/s1.
What are the key properties of 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one?
6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one has a molecular weight of 242.27 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,2R)-1,2-dihydroxypentyl]-4-methoxy-5-methylpyran-2-one is sourced from PubChem (CID 170988452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).