3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one

C22H30O8 — CID 22737247

IUPAC3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C22H30O8/c1-21(2,15-11-29-13-17(23)19(15)25)5-7-27-9-10-28-8-6-22(3,4)16-12-30-14-18(24)20(16)26/h11-14,23-24H,5-10H2,1-4H3
InChIKeySPQOOYAAVWNNHL-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.07
Rot. Bonds11

About 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one

3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one (PubChem CID 22737247) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
PubChem CID22737247
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C22H30O8/c1-21(2,15-11-29-13-17(23)19(15)25)5-7-27-9-10-28-8-6-22(3,4)16-12-30-14-18(24)20(16)26/h11-14,23-24H,5-10H2,1-4H3
InChIKeySPQOOYAAVWNNHL-UHFFFAOYSA-N
XLogP3.07
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one (CID 22737247) is 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one is CC(C)(CCOCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The InChIKey is SPQOOYAAVWNNHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-21(2,15-11-29-13-17(23)19(15)25)5-7-27-9-10-28-8-6-22(3,4)16-12-30-14-18(24)20(16)26/h11-14,23-24H,5-10H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one has a molecular weight of 422.47 g/mol, XLogP of 3.07, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one is sourced from PubChem (CID 22737247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).