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

C24H34O8 — CID 21303471

IUPAC5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C24H34O8/c1-23(2,12-17-14-31-15-21(27)22(17)28)5-7-29-9-10-30-8-6-24(3,4)13-18-11-19(25)20(26)16-32-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3
InChIKeyJMRFOIMEUQKXCK-UHFFFAOYSA-N
MW450.53 g/mol
LogP3.66
Rot. Bonds13

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

5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one (PubChem CID 21303471) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
PubChem CID21303471
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1
InChIInChI=1S/C24H34O8/c1-23(2,12-17-14-31-15-21(27)22(17)28)5-7-29-9-10-30-8-6-24(3,4)13-18-11-19(25)20(26)16-32-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3
InChIKeyJMRFOIMEUQKXCK-UHFFFAOYSA-N
XLogP3.66
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 53.66
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-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one (CID 21303471) is 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one is CC(C)(CCOCCOCCC(C)(C)Cc1cocc(O)c1=O)Cc1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one?
The InChIKey is JMRFOIMEUQKXCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34O8/c1-23(2,12-17-14-31-15-21(27)22(17)28)5-7-29-9-10-30-8-6-24(3,4)13-18-11-19(25)20(26)16-32-18/h11,14-16,26-27H,5-10,12-13H2,1-4H3.
What are the key properties of 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one?
5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one has a molecular weight of 450.53 g/mol, XLogP of 3.66, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-[2-[4-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylbutoxy]ethoxy]-2,2-dimethylbutyl]pyran-4-one is sourced from PubChem (CID 21303471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).