(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione

C21H24O8 — CID 122197396

IUPAC(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione
SMILESCCC/C(O)=C1\C(=O)CC(=O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O
InChIInChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h23,26-28H,5-8H2,1-4H3/b16-12-
InChIKeyZORJTNQLVJLMHE-VBKFSLOCSA-N
MW404.42 g/mol
LogP3.16
Rot. Bonds5

About (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione

(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione (PubChem CID 122197396) has the molecular formula C21H24O8 and a molecular weight of 404.42 g/mol. Its IUPAC name is (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione.

Molecular Properties

Compound Name(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione
PubChem CID122197396
Molecular FormulaC21H24O8
Molecular Weight404.42 g/mol
Exact Mass404.15
IUPAC Name(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione
SMILESCCC/C(O)=C1\C(=O)CC(=O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O
InChIInChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h23,26-28H,5-8H2,1-4H3/b16-12-
InChIKeyZORJTNQLVJLMHE-VBKFSLOCSA-N
XLogP3.16
TPSA149.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione 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
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
Postlupulone
CID 101705386

Frequently Asked Questions

What is the IUPAC name of (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione?
The IUPAC name of (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione (CID 122197396) is (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione.
What is the SMILES notation for (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione?
The canonical SMILES for (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione is CCC/C(O)=C1\C(=O)CC(=O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C1O.
What is the InChIKey of (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione?
The InChIKey is ZORJTNQLVJLMHE-VBKFSLOCSA-N. The full InChI is InChI=1S/C21H24O8/c1-5-6-12(23)16-14(25)8-13(24)10(17(16)26)7-11-18(27)15(9(2)22)20(29)21(3,4)19(11)28/h23,26-28H,5-8H2,1-4H3/b16-12-.
What are the key properties of (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione?
(6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione has a molecular weight of 404.42 g/mol, XLogP of 3.16, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-4-[(5-acetyl-2,6-dihydroxy-3,3-dimethyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-5-hydroxy-6-(1-hydroxybutylidene)cyclohex-4-ene-1,3-dione is sourced from PubChem (CID 122197396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).