8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one

C26H34O6 — CID 44546197

IUPAC8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
SMILESCC[C@H](O)c1cc(=O)oc2c(C/C=C(\C)CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12
InChIInChI=1S/C26H34O6/c1-7-19(27)18-13-21(29)32-26-17(11-10-16(6)9-8-14(2)3)24(30)23(25(31)22(18)26)20(28)12-15(4)5/h8,10,13,15,19,27,30-31H,7,9,11-12H2,1-6H3/b16-10+/t19-/m0/s1
InChIKeyISWURQFFQDRPNO-XLCPLWEUSA-N
MW442.55 g/mol
LogP5.72
Rot. Bonds9

About 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one

8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one (PubChem CID 44546197) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one.

Molecular Properties

Compound Name8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
PubChem CID44546197
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
SMILESCC[C@H](O)c1cc(=O)oc2c(C/C=C(\C)CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12
InChIInChI=1S/C26H34O6/c1-7-19(27)18-13-21(29)32-26-17(11-10-16(6)9-8-14(2)3)24(30)23(25(31)22(18)26)20(28)12-15(4)5/h8,10,13,15,19,27,30-31H,7,9,11-12H2,1-6H3/b16-10+/t19-/m0/s1
InChIKeyISWURQFFQDRPNO-XLCPLWEUSA-N
XLogP5.72
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one?
The IUPAC name of 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one (CID 44546197) is 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one.
What is the SMILES notation for 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one?
The canonical SMILES for 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one is CC[C@H](O)c1cc(=O)oc2c(C/C=C(\C)CC=C(C)C)c(O)c(C(=O)CC(C)C)c(O)c12.
What is the InChIKey of 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one?
The InChIKey is ISWURQFFQDRPNO-XLCPLWEUSA-N. The full InChI is InChI=1S/C26H34O6/c1-7-19(27)18-13-21(29)32-26-17(11-10-16(6)9-8-14(2)3)24(30)23(25(31)22(18)26)20(28)12-15(4)5/h8,10,13,15,19,27,30-31H,7,9,11-12H2,1-6H3/b16-10+/t19-/m0/s1.
What are the key properties of 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one?
8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one has a molecular weight of 442.55 g/mol, XLogP of 5.72, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one is sourced from PubChem (CID 44546197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).