5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one

C20H26O8 — CID 142135900

IUPAC5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one
SMILESCC(CCOCCOCCC(C)c1cocc(O)c1=O)c1cc(=O)c(O)co1
InChIInChI=1S/C20H26O8/c1-13(15-10-27-11-18(23)20(15)24)3-5-25-7-8-26-6-4-14(2)19-9-16(21)17(22)12-28-19/h9-14,22-23H,3-8H2,1-2H3
InChIKeyVMECYEZYOLWKEU-UHFFFAOYSA-N
MW394.42 g/mol
LogP2.72
Rot. Bonds11

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

5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one (PubChem CID 142135900) has the molecular formula C20H26O8 and a molecular weight of 394.42 g/mol. Its IUPAC name is 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one.

Molecular Properties

Compound Name5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one
PubChem CID142135900
Molecular FormulaC20H26O8
Molecular Weight394.42 g/mol
Exact Mass394.16
IUPAC Name5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one
SMILESCC(CCOCCOCCC(C)c1cocc(O)c1=O)c1cc(=O)c(O)co1
InChIInChI=1S/C20H26O8/c1-13(15-10-27-11-18(23)20(15)24)3-5-25-7-8-26-6-4-14(2)19-9-16(21)17(22)12-28-19/h9-14,22-23H,3-8H2,1-2H3
InChIKeyVMECYEZYOLWKEU-UHFFFAOYSA-N
XLogP2.72
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.42
LogP ≤ 52.72
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-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one?
The IUPAC name of 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one (CID 142135900) is 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one.
What is the SMILES notation for 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one?
The canonical SMILES for 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one is CC(CCOCCOCCC(C)c1cocc(O)c1=O)c1cc(=O)c(O)co1.
What is the InChIKey of 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one?
The InChIKey is VMECYEZYOLWKEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O8/c1-13(15-10-27-11-18(23)20(15)24)3-5-25-7-8-26-6-4-14(2)19-9-16(21)17(22)12-28-19/h9-14,22-23H,3-8H2,1-2H3.
What are the key properties of 5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one?
5-hydroxy-2-[4-[2-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one has a molecular weight of 394.42 g/mol, XLogP of 2.72, 11 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-[3-(5-hydroxy-4-oxopyran-3-yl)butoxy]ethoxy]butan-2-yl]pyran-4-one is sourced from PubChem (CID 142135900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).