(6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one

C22H22O8 — CID 142493917

About (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one

(6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one (PubChem CID 142493917) has the molecular formula C22H22O8 and a molecular weight of 414.41 g/mol. Its IUPAC name is (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one
• PubChem CID: 142493917
• Molecular Formula: C22H22O8
• Molecular Weight: 414.41 g/mol
• Exact Mass: 414.13
• IUPAC Name: (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one
• SMILES: CCCC1=C(O)/C(=C2\C(=O)C(c3c(O)cc(O)c(CCC)c3O)=C2O)C(=O)C=C1O
• InChI: InChI=1S/C22H22O8/c1-3-5-9-11(23)7-13(25)15(19(9)27)17-21(29)18(22(17)30)16-14(26)8-12(24)10(6-4-2)20(16)28/h7-8,23-25,27-29H,3-6H2,1-2H3/b18-16-
• InChIKey: TWLJPZWJEWKSFT-VLGSPTGOSA-N
• XLogP: 3.54
• TPSA: 155.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.41
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one?

The IUPAC name of (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one (CID 142493917) is (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one?

The canonical SMILES for (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one is CCCC1=C(O)/C(=C2\C(=O)C(c3c(O)cc(O)c(CCC)c3O)=C2O)C(=O)C=C1O.

What is the InChIKey of (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one?

The InChIKey is TWLJPZWJEWKSFT-VLGSPTGOSA-N. The full InChI is InChI=1S/C22H22O8/c1-3-5-9-11(23)7-13(25)15(19(9)27)17-21(29)18(22(17)30)16-14(26)8-12(24)10(6-4-2)20(16)28/h7-8,23-25,27-29H,3-6H2,1-2H3/b18-16-.

What are the key properties of (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one?

(6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one has a molecular weight of 414.41 g/mol, XLogP of 3.54, 5 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6E)-3,5-dihydroxy-6-[2-hydroxy-4-oxo-3-(2,4,6-trihydroxy-3-propylphenyl)cyclobut-2-en-1-ylidene]-4-propylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 142493917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).