6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one

C21H26O6 — CID 74394427

IUPAC6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
SMILESCCCC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(C(O)CC)c2c1O
InChIInChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3
InChIKeyXJMZUXUWUKIMKA-UHFFFAOYSA-N
MW374.43 g/mol
LogP4.14
Rot. Bonds7

About 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one

6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 74394427) has the molecular formula C21H26O6 and a molecular weight of 374.43 g/mol. Its IUPAC name is 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
PubChem CID74394427
Molecular FormulaC21H26O6
Molecular Weight374.43 g/mol
Exact Mass374.17
IUPAC Name6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
SMILESCCCC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(C(O)CC)c2c1O
InChIInChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3
InChIKeyXJMZUXUWUKIMKA-UHFFFAOYSA-N
XLogP4.14
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.43
LogP ≤ 54.14
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-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 44546196
6-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
5,7-dihydroxy-4-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-(3-methylbutanoyl)chromen-2-one
CID 44546197
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-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
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
6-butanoyl-5,7-dihydroxy-8-(3-methylbut-1-enyl)-4-phenylchromen-2-one
CID 74977395
[(1S)-1-(6-butanoyl-5-hydroxy-2,2-dimethyl-8-oxopyrano[2,3-f]chromen-10-yl)propyl] acetate
CID 132578378

Frequently Asked Questions

What is the IUPAC name of 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one (CID 74394427) is 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one is CCCC(=O)c1c(O)c(CC=C(C)C)c2oc(=O)cc(C(O)CC)c2c1O.
What is the InChIKey of 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is XJMZUXUWUKIMKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6/c1-5-7-15(23)18-19(25)12(9-8-11(3)4)21-17(20(18)26)13(14(22)6-2)10-16(24)27-21/h8,10,14,22,25-26H,5-7,9H2,1-4H3.
What are the key properties of 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one?
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 374.43 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 74394427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).