3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one

C22H32O5 — CID 90473758

IUPAC3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O
InChIInChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3
InChIKeyOIXWZZRPUMLSMY-UHFFFAOYSA-N
MW376.49 g/mol
LogP4.64
Rot. Bonds8

About 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one

3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one (PubChem CID 90473758) has the molecular formula C22H32O5 and a molecular weight of 376.49 g/mol. Its IUPAC name is 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one.

Molecular Properties

Compound Name3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
PubChem CID90473758
Molecular FormulaC22H32O5
Molecular Weight376.49 g/mol
Exact Mass376.22
IUPAC Name3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one
SMILESCC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O
InChIInChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3
InChIKeyOIXWZZRPUMLSMY-UHFFFAOYSA-N
XLogP4.64
TPSA94.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetyl-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264713
2-(2,3-dimethylbutanoyl)-3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 75072095
CID 156665830
CID 156665830
CID 156665828
CID 156665828
2-(3,7-dimethyloctanoyl)-3,5-dihydroxy-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 21264720
5,6-dihydroxy-2,6-bis(3-methylbut-2-enyl)-4-(4-methylpentanoyl)cyclohex-4-ene-1,3-dione
CID 131750969
CID 21118778
CID 21118778
3-hydroxy-5-methyl-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one
CID 67656614
3,5-dihydroxy-2-(3-methylbutanoyl)-4,6,6-tris(3-methylbut-2-enyl)cyclohexa-2,4-dien-1-one;(4E,8E)-4,8-dimethylbicyclo[7.2.0]undeca-1,4,8-triene;3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpent-1-en-2-yl)cyclohexa-2,4-dien-1-one
CID 23308253
(2S,6R)-5,6-dihydroxy-4-(3-methylbutanoyl)-2,6-bis(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 162928425
5-hydroxy-4-(3-methylbutanoyl)-2,6,6-tris(3-methylbut-2-enyl)cyclohex-4-ene-1,3-dione
CID 51397980
6-[(Z)-4-[tert-butyl(dimethyl)silyl]oxy-2-(2-hydroxypropan-2-yl)but-2-enyl]-3,5-dihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(2-methylpropanoyl)cyclohexa-2,4-dien-1-one
CID 135068880

Frequently Asked Questions

What is the IUPAC name of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The IUPAC name of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one (CID 90473758) is 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one.
What is the SMILES notation for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The canonical SMILES for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one is CC(C)=CCC1=C(O)C(O)(CC=C(C)C)C(=O)C(C(=O)CCC(C)C)=C1O.
What is the InChIKey of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
The InChIKey is OIXWZZRPUMLSMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O5/c1-13(2)7-9-16-19(24)18(17(23)10-8-14(3)4)21(26)22(27,20(16)25)12-11-15(5)6/h7,11,14,24-25,27H,8-10,12H2,1-6H3.
What are the key properties of 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one?
3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one has a molecular weight of 376.49 g/mol, XLogP of 4.64, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5,6-trihydroxy-4,6-bis(3-methylbut-2-enyl)-2-(4-methylpentanoyl)cyclohexa-2,4-dien-1-one is sourced from PubChem (CID 90473758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).