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

C26H34O6 — CID 163031258

IUPAC6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
SMILESCCCC(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C26H34O6/c1-6-9-20(28)23-24(30)17(13-12-16(5)11-8-10-15(3)4)26-22(25(23)31)18(19(27)7-2)14-21(29)32-26/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/t19-/m0/s1
InChIKeyCVXJMIXOZUDJBC-IBGZPJMESA-N
MW442.55 g/mol
LogP5.87
Rot. Bonds10

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

6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one (PubChem CID 163031258) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one.

Molecular Properties

Compound Name6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
PubChem CID163031258
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
SMILESCCCC(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C26H34O6/c1-6-9-20(28)23-24(30)17(13-12-16(5)11-8-10-15(3)4)26-22(25(23)31)18(19(27)7-2)14-21(29)32-26/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/t19-/m0/s1
InChIKeyCVXJMIXOZUDJBC-IBGZPJMESA-N
XLogP5.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.87
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'}

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Related Compounds

6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 44546196
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
CID 44546197
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
1-[3,5-bis(3,7-dimethylocta-2,6-dienyl)-2,4,6-trihydroxyphenyl]-3-methylbutan-1-one
CID 54327994
9-[(2Z)-3,7-dimethylocta-2,6-dienyl]-4-hydroxyfuro[3,2-g]chromen-7-one
CID 11664684

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The IUPAC name of 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one (CID 163031258) is 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one.
What is the SMILES notation for 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The canonical SMILES for 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one is CCCC(=O)c1c(O)c(CC=C(C)CCC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O.
What is the InChIKey of 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The InChIKey is CVXJMIXOZUDJBC-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34O6/c1-6-9-20(28)23-24(30)17(13-12-16(5)11-8-10-15(3)4)26-22(25(23)31)18(19(27)7-2)14-21(29)32-26/h10,12,14,19,27,30-31H,6-9,11,13H2,1-5H3/t19-/m0/s1.
What are the key properties of 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one has a molecular weight of 442.55 g/mol, XLogP of 5.87, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one is sourced from PubChem (CID 163031258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).