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

C29H44O8 — CID 22737168

IUPAC5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H44O8/c1-28(2,17-22-19-36-20-26(32)27(22)33)10-5-7-12-34-14-9-15-35-13-8-6-11-29(3,4)18-23-16-24(30)25(31)21-37-23/h16,19-21,31-32H,5-15,17-18H2,1-4H3
InChIKeyDTGPZQRGXDHOCR-UHFFFAOYSA-N
MW520.66 g/mol
LogP5.61
Rot. Bonds18

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

5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one (PubChem CID 22737168) has the molecular formula C29H44O8 and a molecular weight of 520.66 g/mol. Its IUPAC name is 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
PubChem CID22737168
Molecular FormulaC29H44O8
Molecular Weight520.66 g/mol
Exact Mass520.30
IUPAC Name5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C29H44O8/c1-28(2,17-22-19-36-20-26(32)27(22)33)10-5-7-12-34-14-9-15-35-13-8-6-11-29(3,4)18-23-16-24(30)25(31)21-37-23/h16,19-21,31-32H,5-15,17-18H2,1-4H3
InChIKeyDTGPZQRGXDHOCR-UHFFFAOYSA-N
XLogP5.61
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.66
LogP ≤ 55.61
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-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one (CID 22737168) is 5-hydroxy-2-[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 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[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)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?
The InChIKey is DTGPZQRGXDHOCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H44O8/c1-28(2,17-22-19-36-20-26(32)27(22)33)10-5-7-12-34-14-9-15-35-13-8-6-11-29(3,4)18-23-16-24(30)25(31)21-37-23/h16,19-21,31-32H,5-15,17-18H2,1-4H3.
What are the key properties of 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one?
5-hydroxy-2-[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 5-hydroxy-2-[6-[3-[6-(5-hydroxy-4-oxopyran-3-yl)-5,5-dimethylhexoxy]propoxy]-2,2-dimethylhexyl]pyran-4-one is sourced from PubChem (CID 22737168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).