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

C25H36O8 — CID 21303474

IUPAC3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C25H36O8/c1-24(2,12-18-14-32-16-20(26)22(18)28)6-10-30-8-5-9-31-11-7-25(3,4)13-19-15-33-17-21(27)23(19)29/h14-17,26-27H,5-13H2,1-4H3
InChIKeyPLOXHQOMJPPPAG-UHFFFAOYSA-N
MW464.56 g/mol
LogP4.05
Rot. Bonds14

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

3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one (PubChem CID 21303474) has the molecular formula C25H36O8 and a molecular weight of 464.56 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
PubChem CID21303474
Molecular FormulaC25H36O8
Molecular Weight464.56 g/mol
Exact Mass464.24
IUPAC Name3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O
InChIInChI=1S/C25H36O8/c1-24(2,12-18-14-32-16-20(26)22(18)28)6-10-30-8-5-9-31-11-7-25(3,4)13-19-15-33-17-21(27)23(19)29/h14-17,26-27H,5-13H2,1-4H3
InChIKeyPLOXHQOMJPPPAG-UHFFFAOYSA-N
XLogP4.05
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.05
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 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one (CID 21303474) is 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one is CC(C)(CCOCCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one?
The InChIKey is PLOXHQOMJPPPAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36O8/c1-24(2,12-18-14-32-16-20(26)22(18)28)6-10-30-8-5-9-31-11-7-25(3,4)13-19-15-33-17-21(27)23(19)29/h14-17,26-27H,5-13H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one?
3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one has a molecular weight of 464.56 g/mol, XLogP of 4.05, 14 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[4-[3-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]propoxy]-2,2-dimethylbutyl]pyran-4-one is sourced from PubChem (CID 21303474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).