3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one

C22H32O6 — CID 142135877

IUPAC3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)c1coccc1=O)C1=COC=C(O)C1
InChIInChI=1S/C22H32O6/c1-21(2,17-13-18(23)15-28-14-17)6-9-25-11-12-26-10-7-22(3,4)19-16-27-8-5-20(19)24/h5,8,14-16,23H,6-7,9-13H2,1-4H3
InChIKeyOVEOWSARULQNNJ-UHFFFAOYSA-N
MW392.49 g/mol
LogP4.46
Rot. Bonds11

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

3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one (PubChem CID 142135877) has the molecular formula C22H32O6 and a molecular weight of 392.49 g/mol. Its IUPAC name is 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one.

Molecular Properties

Compound Name3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
PubChem CID142135877
Molecular FormulaC22H32O6
Molecular Weight392.49 g/mol
Exact Mass392.22
IUPAC Name3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)c1coccc1=O)C1=COC=C(O)C1
InChIInChI=1S/C22H32O6/c1-21(2,17-13-18(23)15-28-14-17)6-9-25-11-12-26-10-7-22(3,4)19-16-27-8-5-20(19)24/h5,8,14-16,23H,6-7,9-13H2,1-4H3
InChIKeyOVEOWSARULQNNJ-UHFFFAOYSA-N
XLogP4.46
TPSA78.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.49
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The IUPAC name of 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one (CID 142135877) is 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one.
What is the SMILES notation for 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The canonical SMILES for 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one is CC(C)(CCOCCOCCC(C)(C)c1coccc1=O)C1=COC=C(O)C1.
What is the InChIKey of 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
The InChIKey is OVEOWSARULQNNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O6/c1-21(2,17-13-18(23)15-28-14-17)6-9-25-11-12-26-10-7-22(3,4)19-16-27-8-5-20(19)24/h5,8,14-16,23H,6-7,9-13H2,1-4H3.
What are the key properties of 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one?
3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one has a molecular weight of 392.49 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[2-[3-(5-hydroxy-4H-pyran-3-yl)-3-methylbutoxy]ethoxy]-2-methylbutan-2-yl]pyran-4-one is sourced from PubChem (CID 142135877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).