3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one

About 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one

3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one (PubChem CID 22737327) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one.

Molecular Properties

Compound Name	3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
PubChem CID	22737327
Molecular Formula	C29H44O8
Molecular Weight	520.66 g/mol
Exact Mass	520.30
IUPAC Name	3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
SMILES	CC(C)(CCCCOCCCOCCCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChI	InChI=1S/C29H44O8/c1-28(2,16-22-18-36-20-24(30)26(22)32)10-5-7-12-34-14-9-15-35-13-8-6-11-29(3,4)17-23-19-37-21-25(31)27(23)33/h18-21,30-31H,5-17H2,1-4H3
InChIKey	FQGYUUVWLYDTHU-UHFFFAOYSA-N
XLogP	5.61
TPSA	119.34 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	18
Heavy Atoms	37
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.66
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?

The IUPAC name of 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one (CID 22737327) is 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one.

What is the SMILES notation for 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?

The canonical SMILES for 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one is CC(C)(CCCCOCCCOCCCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O.

What is the InChIKey of 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?

The InChIKey is FQGYUUVWLYDTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-28(2,16-22-18-36-20-24(30)26(22)32)10-5-7-12-34-14-9-15-35-13-8-6-11-29(3,4)17-23-19-37-21-25(31)27(23)33/h18-21,30-31H,5-17H2,1-4H3.

What are the key properties of 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?

3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one has a molecular weight of 520.66 g/mol, XLogP of 5.61, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-5-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one is sourced from PubChem (CID 22737327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).