6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one

C26H30O4 — CID 85045718

IUPAC6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(CC=C(C)C=CC=Cc2ccc(C)cc2C=CCO)oc(=O)c1C
InChIInChI=1S/C26H30O4/c1-18(13-15-24-20(3)25(29-5)21(4)26(28)30-24)9-6-7-10-22-14-12-19(2)17-23(22)11-8-16-27/h6-14,17,27H,15-16H2,1-5H3
InChIKeyZSCKIUPHEIWELB-UHFFFAOYSA-N
MW406.52 g/mol
LogP5.34
Rot. Bonds8

About 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one

6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one (PubChem CID 85045718) has the molecular formula C26H30O4 and a molecular weight of 406.52 g/mol. Its IUPAC name is 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one.

Molecular Properties

Compound Name6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one
PubChem CID85045718
Molecular FormulaC26H30O4
Molecular Weight406.52 g/mol
Exact Mass406.21
IUPAC Name6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one
SMILESCOc1c(C)c(CC=C(C)C=CC=Cc2ccc(C)cc2C=CCO)oc(=O)c1C
InChIInChI=1S/C26H30O4/c1-18(13-15-24-20(3)25(29-5)21(4)26(28)30-24)9-6-7-10-22-14-12-19(2)17-23(22)11-8-16-27/h6-14,17,27H,15-16H2,1-5H3
InChIKeyZSCKIUPHEIWELB-UHFFFAOYSA-N
XLogP5.34
TPSA59.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.52
LogP ≤ 55.34
H-Bond Donors ≤ 51
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 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The IUPAC name of 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one (CID 85045718) is 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one.
What is the SMILES notation for 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The canonical SMILES for 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one is COc1c(C)c(CC=C(C)C=CC=Cc2ccc(C)cc2C=CCO)oc(=O)c1C.
What is the InChIKey of 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one?
The InChIKey is ZSCKIUPHEIWELB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30O4/c1-18(13-15-24-20(3)25(29-5)21(4)26(28)30-24)9-6-7-10-22-14-12-19(2)17-23(22)11-8-16-27/h6-14,17,27H,15-16H2,1-5H3.
What are the key properties of 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one?
6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one has a molecular weight of 406.52 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[7-[2-(3-hydroxyprop-1-enyl)-4-methylphenyl]-3-methylhepta-2,4,6-trienyl]-4-methoxy-3,5-dimethylpyran-2-one is sourced from PubChem (CID 85045718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).