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

C25H32O6 — CID 44546196

IUPAC6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
SMILESCCCC(=O)c1c(O)c(C/C=C(\C)CC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C25H32O6/c1-6-8-19(27)22-23(29)16(12-11-15(5)10-9-14(3)4)25-21(24(22)30)17(18(26)7-2)13-20(28)31-25/h9,11,13,18,26,29-30H,6-8,10,12H2,1-5H3/b15-11+/t18-/m0/s1
InChIKeyCJBWUWSCEULPRM-OTMARIDSSA-N
MW428.53 g/mol
LogP5.48
Rot. Bonds9

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

6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one (PubChem CID 44546196) has the molecular formula C25H32O6 and a molecular weight of 428.53 g/mol. Its IUPAC name is 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one.

Molecular Properties

Compound Name6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
PubChem CID44546196
Molecular FormulaC25H32O6
Molecular Weight428.53 g/mol
Exact Mass428.22
IUPAC Name6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
SMILESCCCC(=O)c1c(O)c(C/C=C(\C)CC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O
InChIInChI=1S/C25H32O6/c1-6-8-19(27)22-23(29)16(12-11-15(5)10-9-14(3)4)25-21(24(22)30)17(18(26)7-2)13-20(28)31-25/h9,11,13,18,26,29-30H,6-8,10,12H2,1-5H3/b15-11+/t18-/m0/s1
InChIKeyCJBWUWSCEULPRM-OTMARIDSSA-N
XLogP5.48
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.53
LogP ≤ 55.48
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-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one
CID 163031258
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-(1-hydroxypropyl)-6-(3-methylbutanoyl)-8-(3-methylbut-2-enyl)chromen-2-one
CID 74394428
8-(3,7-dimethylocta-2,6-dienyl)-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]-6-[(2R)-2-methylbutanoyl]chromen-2-one
CID 162897676
5,7-dihydroxy-4-[(1R)-1-hydroxypropyl]-8-(3-methylbutanoyl)-6-(3-methylbut-2-enyl)chromen-2-one
CID 162846722
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-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The IUPAC name of 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one (CID 44546196) is 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one.
What is the SMILES notation for 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The canonical SMILES for 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one is CCCC(=O)c1c(O)c(C/C=C(\C)CC=C(C)C)c2oc(=O)cc([C@@H](O)CC)c2c1O.
What is the InChIKey of 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
The InChIKey is CJBWUWSCEULPRM-OTMARIDSSA-N. The full InChI is InChI=1S/C25H32O6/c1-6-8-19(27)22-23(29)16(12-11-15(5)10-9-14(3)4)25-21(24(22)30)17(18(26)7-2)13-20(28)31-25/h9,11,13,18,26,29-30H,6-8,10,12H2,1-5H3/b15-11+/t18-/m0/s1.
What are the key properties of 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one?
6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one has a molecular weight of 428.53 g/mol, XLogP of 5.48, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-butanoyl-8-[(2E)-3,6-dimethylhepta-2,5-dienyl]-5,7-dihydroxy-4-[(1S)-1-hydroxypropyl]chromen-2-one is sourced from PubChem (CID 44546196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).