4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

C23H28O8 — CID 122197395

IUPAC4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)=C(O)C(C)C1=O
InChIInChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26,28-30H,6-9H2,1-5H3
InChIKeyPUHDJUSDAREDFP-UHFFFAOYSA-N
MW432.47 g/mol
LogP3.80
Rot. Bonds7

About 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one

4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one (PubChem CID 122197395) has the molecular formula C23H28O8 and a molecular weight of 432.47 g/mol. Its IUPAC name is 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
PubChem CID122197395
Molecular FormulaC23H28O8
Molecular Weight432.47 g/mol
Exact Mass432.18
IUPAC Name4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
SMILESCCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)=C(O)C(C)C1=O
InChIInChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26,28-30H,6-9H2,1-5H3
InChIKeyPUHDJUSDAREDFP-UHFFFAOYSA-N
XLogP3.80
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.47
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one with MolForge

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Related Compounds

Lupulone
CID 68051
Colupulone
CID 373677
4,4'-Methylenebis(2-butanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one)
CID 42738
Adlupulone
CID 9909740
5-Hydroxy-2-(3-methylbutanoyl)-4,4,6-tris(3-methylbut-2-en-1-yl)-3-oxocyclohexa-1,5-dien-1-olate
CID 25202387
3,5-Dihydroxy-6,6-dimethyl-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 15659417
6,6-Diethyl-3,5-dihydroxy-2,4-bis(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 15659418
albaspidin P-P
CID 14378645
Albaspidin AA
CID 14378646
4-[(5-Butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
CID 25096732
Albaspidin AP
CID 25096734
3,5-Dihydroxy-4,6,6-trimethyl-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 70584152

Frequently Asked Questions

What is the IUPAC name of 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one (CID 122197395) is 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one is CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(=O)CC)=C2O)=C(O)C(C)C1=O.
What is the InChIKey of 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
The InChIKey is PUHDJUSDAREDFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O8/c1-6-8-14(25)15-18(27)10(3)17(26)11(19(15)28)9-12-20(29)16(13(24)7-2)22(31)23(4,5)21(12)30/h10,26,28-30H,6-9H2,1-5H3.
What are the key properties of 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one?
4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one has a molecular weight of 432.47 g/mol, XLogP of 3.80, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 122197395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).