5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one

C27H40O8 — CID 22737289

IUPAC5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C27H40O8/c1-26(2,24-16-20(28)22(30)18-34-24)10-5-7-12-32-14-9-15-33-13-8-6-11-27(3,4)25-17-21(29)23(31)19-35-25/h16-19,30-31H,5-15H2,1-4H3
InChIKeyAGARFKDMLJICLU-UHFFFAOYSA-N
MW492.61 g/mol
LogP5.02
Rot. Bonds16

About 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one

5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one (PubChem CID 22737289) has the molecular formula C27H40O8 and a molecular weight of 492.61 g/mol. Its IUPAC name is 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
PubChem CID22737289
Molecular FormulaC27H40O8
Molecular Weight492.61 g/mol
Exact Mass492.27
IUPAC Name5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one
SMILESCC(C)(CCCCOCCCOCCCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C27H40O8/c1-26(2,24-16-20(28)22(30)18-34-24)10-5-7-12-32-14-9-15-33-13-8-6-11-27(3,4)25-17-21(29)23(31)19-35-25/h16-19,30-31H,5-15H2,1-4H3
InChIKeyAGARFKDMLJICLU-UHFFFAOYSA-N
XLogP5.02
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.61
LogP ≤ 55.02
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-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one (CID 22737289) is 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one is CC(C)(CCCCOCCCOCCCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one?
The InChIKey is AGARFKDMLJICLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40O8/c1-26(2,24-16-20(28)22(30)18-34-24)10-5-7-12-32-14-9-15-33-13-8-6-11-27(3,4)25-17-21(29)23(31)19-35-25/h16-19,30-31H,5-15H2,1-4H3.
What are the key properties of 5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one?
5-hydroxy-2-[6-[3-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one has a molecular weight of 492.61 g/mol, XLogP of 5.02, 16 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-[5-(5-hydroxy-4-oxopyran-2-yl)-5-methylhexoxy]propoxy]-2-methylhexan-2-yl]pyran-4-one is sourced from PubChem (CID 22737289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).