4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

C27H36O8 — CID 167370279

IUPAC4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCCCC(=O)C1=C(O)C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O
InChIInChI=1S/C27H36O8/c1-7-9-10-12-18(29)20-23(32)16(25(33)27(4,5)26(20)34)13-15-21(30)14(3)24(35-6)19(22(15)31)17(28)11-8-2/h30-33H,7-13H2,1-6H3
InChIKeyCWDRYIQAVCXVMF-UHFFFAOYSA-N
MW488.58 g/mol
LogP5.32
Rot. Bonds11

About 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one

4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 167370279) has the molecular formula C27H36O8 and a molecular weight of 488.58 g/mol. Its IUPAC name is 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
PubChem CID167370279
Molecular FormulaC27H36O8
Molecular Weight488.58 g/mol
Exact Mass488.24
IUPAC Name4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
SMILESCCCCCC(=O)C1=C(O)C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O
InChIInChI=1S/C27H36O8/c1-7-9-10-12-18(29)20-23(32)16(25(33)27(4,5)26(20)34)13-15-21(30)14(3)24(35-6)19(22(15)31)17(28)11-8-2/h30-33H,7-13H2,1-6H3
InChIKeyCWDRYIQAVCXVMF-UHFFFAOYSA-N
XLogP5.32
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.58
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4-[[3-butanoyl-2,4,6-trihydroxy-5-[(4-hydroxy-2-methoxy-5-propanoylphenyl)methyl]phenyl]methyl]-3,5-dihydroxy-6,6-dimethyl-2-propanoylcyclohexa-2,4-dien-1-one
CID 102154463
1-[3-[[3-acetyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 176755715
(6S)-6-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-3,5-dihydroxy-4,6-dimethyl-2-(2-methylbutanoyl)cyclohexa-2,4-dien-1-one
CID 5316866
4-butanoyl-2-(3-butanoyl-2,4-dihydroxy-6-methoxy-5-methylphenoxy)-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
CID 163058696
1-[3-[(dimethylamino)methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558322
1-[3-[[3-benzoyl-5-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2,4,6-trihydroxyphenyl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 172558334
1-(3,5-dichloro-2,6-dihydroxy-4-methoxyphenyl)octan-1-one
CID 42600341
1-(2,4-dihydroxy-6-methoxy-3-methylphenyl)hexadecan-1-one
CID 171120738
(3S)-3-[(5-butanoyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-6-propylpyran-2,4-dione
CID 98052149
1-[3-[[(2R,3S)-2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-3,4-dihydro-2H-chromen-6-yl]methyl]-2,4-dihydroxy-6-methoxy-5-methylphenyl]butan-1-one
CID 132525313
1-(2-methoxy-3,4-dimethylphenyl)heptan-1-one
CID 103435068
(6R)-2-butanoyl-4-[[(2R)-8-butanoyl-5,7-dihydroxy-2-methyl-2-(4-methylpent-3-enyl)chromen-6-yl]methyl]-6-[(2E)-3,7-dimethylocta-2,6-dienyl]-3,5-dihydroxy-6-methylcyclohexa-2,4-dien-1-one
CID 162859003

Frequently Asked Questions

What is the IUPAC name of 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The IUPAC name of 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (CID 167370279) is 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.
What is the SMILES notation for 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The canonical SMILES for 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is CCCCCC(=O)C1=C(O)C(Cc2c(O)c(C)c(OC)c(C(=O)CCC)c2O)=C(O)C(C)(C)C1=O.
What is the InChIKey of 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
The InChIKey is CWDRYIQAVCXVMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36O8/c1-7-9-10-12-18(29)20-23(32)16(25(33)27(4,5)26(20)34)13-15-21(30)14(3)24(35-6)19(22(15)31)17(28)11-8-2/h30-33H,7-13H2,1-6H3.
What are the key properties of 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?
4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 488.58 g/mol, XLogP of 5.32, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-butanoyl-2,6-dihydroxy-4-methoxy-5-methylphenyl)methyl]-2-hexanoyl-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 167370279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).