6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one

C22H32O4 — CID 54708694

IUPAC6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)c(C(O)/C(C)=C/C=C(\C)CCC)c(=O)o1
InChIInChI=1S/C22H32O4/c1-6-8-9-11-16(4)19-14-18(23)20(22(25)26-19)21(24)17(5)13-12-15(3)10-7-2/h6,8,12-14,16,21,23-24H,7,9-11H2,1-5H3/b8-6+,15-12+,17-13+
InChIKeyOKZQDQJKYJHRKZ-HHKBWWMQSA-N
MW360.49 g/mol
LogP5.53
Rot. Bonds9

About 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one

6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one (PubChem CID 54708694) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one.

Molecular Properties

Compound Name6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one
PubChem CID54708694
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one
SMILESC/C=C/CCC(C)c1cc(O)c(C(O)/C(C)=C/C=C(\C)CCC)c(=O)o1
InChIInChI=1S/C22H32O4/c1-6-8-9-11-16(4)19-14-18(23)20(22(25)26-19)21(24)17(5)13-12-15(3)10-7-2/h6,8,12-14,16,21,23-24H,7,9-11H2,1-5H3/b8-6+,15-12+,17-13+
InChIKeyOKZQDQJKYJHRKZ-HHKBWWMQSA-N
XLogP5.53
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.49
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one?
The IUPAC name of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one (CID 54708694) is 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one.
What is the SMILES notation for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one?
The canonical SMILES for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one is C/C=C/CCC(C)c1cc(O)c(C(O)/C(C)=C/C=C(\C)CCC)c(=O)o1.
What is the InChIKey of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one?
The InChIKey is OKZQDQJKYJHRKZ-HHKBWWMQSA-N. The full InChI is InChI=1S/C22H32O4/c1-6-8-9-11-16(4)19-14-18(23)20(22(25)26-19)21(24)17(5)13-12-15(3)10-7-2/h6,8,12-14,16,21,23-24H,7,9-11H2,1-5H3/b8-6+,15-12+,17-13+.
What are the key properties of 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one?
6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one has a molecular weight of 360.49 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-hept-5-en-2-yl]-4-hydroxy-3-[(2E,4E)-1-hydroxy-2,5-dimethylocta-2,4-dienyl]pyran-2-one is sourced from PubChem (CID 54708694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).