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

C26H38O8 — CID 21303476

IUPAC3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)CCc1cocc(O)c1=O)CCc1cocc(O)c1=O
InChIInChI=1S/C26H38O8/c1-25(2,7-5-19-15-33-17-21(27)23(19)29)9-11-31-13-14-32-12-10-26(3,4)8-6-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3
InChIKeyQBDBABQKABQHEV-UHFFFAOYSA-N
MW478.58 g/mol
LogP4.44
Rot. Bonds15

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

3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one (PubChem CID 21303476) has the molecular formula C26H38O8 and a molecular weight of 478.58 g/mol. Its IUPAC name is 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one.

Molecular Properties

Compound Name3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
PubChem CID21303476
Molecular FormulaC26H38O8
Molecular Weight478.58 g/mol
Exact Mass478.26
IUPAC Name3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one
SMILESCC(C)(CCOCCOCCC(C)(C)CCc1cocc(O)c1=O)CCc1cocc(O)c1=O
InChIInChI=1S/C26H38O8/c1-25(2,7-5-19-15-33-17-21(27)23(19)29)9-11-31-13-14-32-12-10-26(3,4)8-6-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3
InChIKeyQBDBABQKABQHEV-UHFFFAOYSA-N
XLogP4.44
TPSA119.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.58
LogP ≤ 54.44
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-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one?
The IUPAC name of 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one (CID 21303476) is 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one.
What is the SMILES notation for 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one?
The canonical SMILES for 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one is CC(C)(CCOCCOCCC(C)(C)CCc1cocc(O)c1=O)CCc1cocc(O)c1=O.
What is the InChIKey of 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one?
The InChIKey is QBDBABQKABQHEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38O8/c1-25(2,7-5-19-15-33-17-21(27)23(19)29)9-11-31-13-14-32-12-10-26(3,4)8-6-20-16-34-18-22(28)24(20)30/h15-18,27-28H,5-14H2,1-4H3.
What are the key properties of 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one?
3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one has a molecular weight of 478.58 g/mol, XLogP of 4.44, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-5-[5-[2-[5-(5-hydroxy-4-oxopyran-3-yl)-3,3-dimethylpentoxy]ethoxy]-3,3-dimethylpentyl]pyran-4-one is sourced from PubChem (CID 21303476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).