3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one

C23H32O8 — CID 22737245

IUPAC3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C23H32O8/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-28-8-5-9-29-11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3
InChIKeyDSCNDGCVUIKJHQ-UHFFFAOYSA-N
MW436.50 g/mol
LogP3.46
Rot. Bonds12

About 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one

3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one (PubChem CID 22737245) has the molecular formula C23H32O8 and a molecular weight of 436.50 g/mol. Its IUPAC name is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one
PubChem CID22737245
Molecular FormulaC23H32O8
Molecular Weight436.50 g/mol
Exact Mass436.21
IUPAC Name3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O
InChIInChI=1S/C23H32O8/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-28-8-5-9-29-11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3
InChIKeyDSCNDGCVUIKJHQ-UHFFFAOYSA-N
XLogP3.46
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.50
LogP ≤ 53.46
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-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one (CID 22737245) is 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one is CC(C)(CCOCCCOCCC(C)(C)c1cocc(O)c1=O)c1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one?
The InChIKey is DSCNDGCVUIKJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32O8/c1-22(2,16-12-30-14-18(24)20(16)26)6-10-28-8-5-9-29-11-7-23(3,4)17-13-31-15-19(25)21(17)27/h12-15,24-25H,5-11H2,1-4H3.
What are the key properties of 3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one?
3-hydroxy-5-[4-[3-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one has a molecular weight of 436.50 g/mol, XLogP of 3.46, 12 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-[3-(5-hydroxy-4-oxopyran-3-yl)-3-methylbutoxy]propoxy]-2-methylbutan-2-yl]pyran-4-one is sourced from PubChem (CID 22737245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).