4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one

C17H24O4 — CID 54733173

IUPAC4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one
SMILESCC[C@@H](O)[C@@H](C)/C=C(C)/C=C/c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C17H24O4/c1-6-14(18)11(3)9-10(2)7-8-15-12(4)16(19)13(5)17(20)21-15/h7-9,11,14,18-19H,6H2,1-5H3/b8-7+,10-9+/t11-,14+/m0/s1
InChIKeyZAMAVOUZTQYUMR-MHQRDTTCSA-N
MW292.38 g/mol
LogP3.33
Rot. Bonds5

About 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one

4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one (PubChem CID 54733173) has the molecular formula C17H24O4 and a molecular weight of 292.38 g/mol. Its IUPAC name is 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one
PubChem CID54733173
Molecular FormulaC17H24O4
Molecular Weight292.38 g/mol
Exact Mass292.17
IUPAC Name4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one
SMILESCC[C@@H](O)[C@@H](C)/C=C(C)/C=C/c1oc(=O)c(C)c(O)c1C
InChIInChI=1S/C17H24O4/c1-6-14(18)11(3)9-10(2)7-8-15-12(4)16(19)13(5)17(20)21-15/h7-9,11,14,18-19H,6H2,1-5H3/b8-7+,10-9+/t11-,14+/m0/s1
InChIKeyZAMAVOUZTQYUMR-MHQRDTTCSA-N
XLogP3.33
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one?
The IUPAC name of 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one (CID 54733173) is 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one.
What is the SMILES notation for 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one?
The canonical SMILES for 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one is CC[C@@H](O)[C@@H](C)/C=C(C)/C=C/c1oc(=O)c(C)c(O)c1C.
What is the InChIKey of 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one?
The InChIKey is ZAMAVOUZTQYUMR-MHQRDTTCSA-N. The full InChI is InChI=1S/C17H24O4/c1-6-14(18)11(3)9-10(2)7-8-15-12(4)16(19)13(5)17(20)21-15/h7-9,11,14,18-19H,6H2,1-5H3/b8-7+,10-9+/t11-,14+/m0/s1.
What are the key properties of 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one?
4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one has a molecular weight of 292.38 g/mol, XLogP of 3.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-6-[(1E,3E,5S,6R)-6-hydroxy-3,5-dimethylocta-1,3-dienyl]-3,5-dimethylpyran-2-one is sourced from PubChem (CID 54733173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).