5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one

C22H28O6 — CID 162846722

IUPAC5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
SMILESCC[C@@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-18(14)20(26)13(8-7-11(2)3)21(27)19(22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m1/s1
InChIKeyWLTRJQPEAXRLHQ-OAHLLOKOSA-N
MW388.46 g/mol
LogP4.39
Rot. Bonds7

About 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one

5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one (PubChem CID 162846722) has the molecular formula C22H28O6 and a molecular weight of 388.46 g/mol. Its IUPAC name is 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one.

Molecular Properties

Compound Name5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
PubChem CID162846722
Molecular FormulaC22H28O6
Molecular Weight388.46 g/mol
Exact Mass388.19
IUPAC Name5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
SMILESCC[C@@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12
InChIInChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-18(14)20(26)13(8-7-11(2)3)21(27)19(22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m1/s1
InChIKeyWLTRJQPEAXRLHQ-OAHLLOKOSA-N
XLogP4.39
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.46
LogP ≤ 54.39
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

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
[(1S)-1-[5,7-dihydroxy-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)-2-oxochromen-4-yl]propyl] acetate
CID 132578379
6-butanoyl-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394427
6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-(1-hydroxypropyl)-8-(2-methylbutanoyl)chromen-2-one
CID 5464895
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-butanoyl-8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
3-methyl-1-[2,4,5-trihydroxy-3,6-bis(3-methylbut-2-enyl)phenyl]butan-1-one
CID 15489188
5,7-dihydroxy-6-[(2S)-2-methylbutanoyl]-8-(3-methylbut-2-enyl)-4-propylchromen-2-one
CID 70698228
[(1S)-1-[6-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-8-[(2R)-2-methylbutanoyl]-2-oxochromen-4-yl]propyl] acetate
CID 162967951
11-hydroxy-7-methyl-12-(2-methylbutanoyl)-10-(3-methylbut-2-enyl)-2,8-dioxatricyclo[7.3.1.05,13]trideca-1(12),4,9(13),10-tetraen-3-one
CID 163027119

Frequently Asked Questions

What is the IUPAC name of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one?
The IUPAC name of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one (CID 162846722) is 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one.
What is the SMILES notation for 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one?
The canonical SMILES for 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one is CC[C@@H](O)c1cc(=O)oc2c(C(=O)CC(C)C)c(O)c(CC=C(C)C)c(O)c12.
What is the InChIKey of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one?
The InChIKey is WLTRJQPEAXRLHQ-OAHLLOKOSA-N. The full InChI is InChI=1S/C22H28O6/c1-6-15(23)14-10-17(25)28-22-18(14)20(26)13(8-7-11(2)3)21(27)19(22)16(24)9-12(4)5/h7,10,12,15,23,26-27H,6,8-9H2,1-5H3/t15-/m1/s1.
What are the key properties of 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one?
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one has a molecular weight of 388.46 g/mol, XLogP of 4.39, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one is sourced from PubChem (CID 162846722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).