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

C22H30O8 — CID 143079916

IUPAC5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one
SMILESCC(CCOCCCOCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C22H30O8/c1-15(20-11-16(23)18(25)13-29-20)5-9-27-7-4-8-28-10-6-22(2,3)21-12-17(24)19(26)14-30-21/h11-15,25-26H,4-10H2,1-3H3
InChIKeyJFFUYALULWMYGN-UHFFFAOYSA-N
MW422.47 g/mol
LogP3.29
Rot. Bonds12

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

5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one (PubChem CID 143079916) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one
PubChem CID143079916
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Name5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one
SMILESCC(CCOCCCOCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1
InChIInChI=1S/C22H30O8/c1-15(20-11-16(23)18(25)13-29-20)5-9-27-7-4-8-28-10-6-22(2,3)21-12-17(24)19(26)14-30-21/h11-15,25-26H,4-10H2,1-3H3
InChIKeyJFFUYALULWMYGN-UHFFFAOYSA-N
XLogP3.29
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 53.29
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-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one (CID 143079916) is 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one is CC(CCOCCCOCCC(C)(C)c1cc(=O)c(O)co1)c1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one?
The InChIKey is JFFUYALULWMYGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30O8/c1-15(20-11-16(23)18(25)13-29-20)5-9-27-7-4-8-28-10-6-22(2,3)21-12-17(24)19(26)14-30-21/h11-15,25-26H,4-10H2,1-3H3.
What are the key properties of 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one?
5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one has a molecular weight of 422.47 g/mol, XLogP of 3.29, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-hydroxy-2-[4-[3-[3-(5-hydroxy-4-oxopyran-2-yl)-3-methylbutoxy]propoxy]butan-2-yl]pyran-4-one is sourced from PubChem (CID 143079916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).