3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one

C26H38O8 — CID 21303475

IUPAC3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C26H38O8/c1-25(2,13-19-15-33-17-21(27)23(19)29)7-5-9-31-10-6-11-32-12-8-26(3,4)14-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3
InChIKeyYQLQPGRUVIUWNV-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.44
Rot. Bonds15

About 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one

3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one (PubChem CID 21303475) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
PubChem CID21303475
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C26H38O8/c1-25(2,13-19-15-33-17-21(27)23(19)29)7-5-9-31-10-6-11-32-12-8-26(3,4)14-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3
InChIKeyYQLQPGRUVIUWNV-UHFFFAOYSA-N
XLogP4.44
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-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

2,12-Bis(5-hydroxy-4-oxopyran-3-yl)-2,12-dimethyltridecane-5,9-dione
CID 10226485
1,12-Bis(5-hydroxy-4-oxopyran-2-yl)-2,2,11,11-tetramethyldodecane-5,8-dione
CID 20631067
3-Hydroxy-5-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303472
5-Hydroxy-2-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303473
3-Hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
CID 21303474
3-Hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303476
5-Hydroxy-2-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
CID 21303523
5-Hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
CID 22737168
3-Hydroxy-5-[6-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
CID 22737176
3-Hydroxy-5-[5-[3-[5-(5-hydroxy-4-oxopyran-3-yl)-4,4-dimethylpentoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
CID 22737199
3-Hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one
CID 22737245
3-Hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-4-methylpentoxy]propoxy]-2-methylpentan-2-yl]pyran-4-one
CID 22737269

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one (CID 21303475) is 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one is CC(C)(CCCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The InChIKey is YQLQPGRUVIUWNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-25(2,13-19-15-33-17-21(27)23(19)29)7-5-9-31-10-6-11-32-12-8-26(3,4)14-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3.
What are the key properties of 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one has a molecular weight of 478.58 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[5-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one is sourced from PubChem (CID 21303475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).