4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one

C13H18O5 — CID 154708638

IUPAC4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC(O)CC(C)C)c(=O)o1
InChIInChI=1S/C13H18O5/c1-7(2)4-9(14)6-11(16)12-10(15)5-8(3)18-13(12)17/h5,7,9,14-15H,4,6H2,1-3H3
InChIKeyWMEWVPNGNHWBIG-UHFFFAOYSA-N
MW254.28 g/mol
LogP1.63
Rot. Bonds5

About 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one

4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one (PubChem CID 154708638) has the molecular formula C13H18O5 and a molecular weight of 254.28 g/mol. Its IUPAC name is 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one
PubChem CID154708638
Molecular FormulaC13H18O5
Molecular Weight254.28 g/mol
Exact Mass254.12
IUPAC Name4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one
SMILESCc1cc(O)c(C(=O)CC(O)CC(C)C)c(=O)o1
InChIInChI=1S/C13H18O5/c1-7(2)4-9(14)6-11(16)12-10(15)5-8(3)18-13(12)17/h5,7,9,14-15H,4,6H2,1-3H3
InChIKeyWMEWVPNGNHWBIG-UHFFFAOYSA-N
XLogP1.63
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.28
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one?
The IUPAC name of 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one (CID 154708638) is 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one.
What is the SMILES notation for 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one?
The canonical SMILES for 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one is Cc1cc(O)c(C(=O)CC(O)CC(C)C)c(=O)o1.
What is the InChIKey of 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one?
The InChIKey is WMEWVPNGNHWBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O5/c1-7(2)4-9(14)6-11(16)12-10(15)5-8(3)18-13(12)17/h5,7,9,14-15H,4,6H2,1-3H3.
What are the key properties of 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one?
4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one has a molecular weight of 254.28 g/mol, XLogP of 1.63, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(3-hydroxy-5-methylhexanoyl)-6-methylpyran-2-one is sourced from PubChem (CID 154708638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).