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

C26H38O8 — CID 21303521

IUPAC5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCOCCCOCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H38O8/c1-25(2,15-19-13-21(27)23(29)17-33-19)7-5-9-31-10-6-11-32-12-8-26(3,4)16-20-14-22(28)24(30)18-34-20/h13-14,17-18,29-30H,5-12,15-16H2,1-4H3
InChIKeyVPKNWDCUPBNKBY-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.44
Rot. Bonds15

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

5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one (PubChem CID 21303521) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
PubChem CID21303521
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCCOCCCOCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1
InChIInChI=1S/C26H38O8/c1-25(2,15-19-13-21(27)23(29)17-33-19)7-5-9-31-10-6-11-32-12-8-26(3,4)16-20-14-22(28)24(30)18-34-20/h13-14,17-18,29-30H,5-12,15-16H2,1-4H3
InChIKeyVPKNWDCUPBNKBY-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'}

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Frequently Asked Questions

What is the IUPAC name of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one (CID 21303521) is 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one is CC(C)(CCCOCCCOCCC(C)(C)Cc1cc(=O)c(O)co1)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
The InChIKey is VPKNWDCUPBNKBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-25(2,15-19-13-21(27)23(29)17-33-19)7-5-9-31-10-6-11-32-12-8-26(3,4)16-20-14-22(28)24(30)18-34-20/h13-14,17-18,29-30H,5-12,15-16H2,1-4H3.
What are the key properties of 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one?
5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-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 5-hydroxy-2-[5-[3-[4-(5-hydroxy-4-oxopyran-2-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylpentyl]pyran-4-one is sourced from PubChem (CID 21303521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).