4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one

C15H20O6 — CID 136502506

IUPAC4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one
SMILESCC(C)CC(=O)c1c(O)oc(=O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C15H20O6/c1-7(2)5-9(16)11-13(18)12(10(17)6-8(3)4)15(20)21-14(11)19/h7-8,18-19H,5-6H2,1-4H3
InChIKeyRRZQFDOEQDEPMW-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.51
Rot. Bonds6

About 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one

4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one (PubChem CID 136502506) has the molecular formula C15H20O6 and a molecular weight of 296.32 g/mol. Its IUPAC name is 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one.

Molecular Properties

Compound Name4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one
PubChem CID136502506
Molecular FormulaC15H20O6
Molecular Weight296.32 g/mol
Exact Mass296.13
IUPAC Name4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one
SMILESCC(C)CC(=O)c1c(O)oc(=O)c(C(=O)CC(C)C)c1O
InChIInChI=1S/C15H20O6/c1-7(2)5-9(16)11-13(18)12(10(17)6-8(3)4)15(20)21-14(11)19/h7-8,18-19H,5-6H2,1-4H3
InChIKeyRRZQFDOEQDEPMW-UHFFFAOYSA-N
XLogP2.51
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Micropyrone
CID 54682570
3,5-Di(heptanoyl)-4,6-dihydroxypyran-2-one
CID 135721852
3,5-bis(propionyl)-4,6-dihydroxy-2H-pyran-2-one
CID 135721853
3,5-Di(hexanoyl)-4,6-dihydroxypyran-2-one
CID 135721854
3,5-bis(butyryl)-4,6-dihydroxy-2H-pyran-2-one
CID 135721855
3,5-bis(valeryl)-4,6-dihydroxy-2H-pyran-2-one
CID 135736212
3,5-Dibutyl-4-hydroxy-6-(2-oxopropyl)pyran-2-one
CID 54694053
4-hydroxy-3,5-dimethyl-6-[(2S,4R)-4-methyl-3-oxohexan-2-yl]pyran-2-one
CID 163024447
3-butyl-4-hydroxy-5-(3-methylbutyl)-6-[(5S)-10-methyl-6-oxoundecan-5-yl]pyran-2-one
CID 177650637
3,5-dibutyl-6-[(5S)-2,10-dimethyl-6-oxoundecan-5-yl]-4-hydroxypyran-2-one
CID 177650949
3,5-dibutyl-4-hydroxy-6-[(5S)-2-methyl-6-oxoundecan-5-yl]pyran-2-one
CID 177651549
5-butyl-4-hydroxy-3-(3-methylbutyl)-6-[(5S)-6-oxoundecan-5-yl]pyran-2-one
CID 177651627

Frequently Asked Questions

What is the IUPAC name of 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one?
The IUPAC name of 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one (CID 136502506) is 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one.
What is the SMILES notation for 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one?
The canonical SMILES for 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one is CC(C)CC(=O)c1c(O)oc(=O)c(C(=O)CC(C)C)c1O.
What is the InChIKey of 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one?
The InChIKey is RRZQFDOEQDEPMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O6/c1-7(2)5-9(16)11-13(18)12(10(17)6-8(3)4)15(20)21-14(11)19/h7-8,18-19H,5-6H2,1-4H3.
What are the key properties of 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one?
4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one has a molecular weight of 296.32 g/mol, XLogP of 2.51, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dihydroxy-3,5-bis(3-methylbutanoyl)pyran-2-one is sourced from PubChem (CID 136502506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).