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

C22H26O8 — CID 122197394

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

2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (PubChem CID 122197394) has the molecular formula C22H26O8 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.

Molecular Properties

• Compound Name: 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• PubChem CID: 122197394
• Molecular Formula: C22H26O8
• Molecular Weight: 418.44 g/mol
• Exact Mass: 418.16
• IUPAC Name: 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one
• SMILES: CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)C1=O
• InChI: InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h9,25,27-29H,6-8H2,1-5H3
• InChIKey: RLRQRAWASDSJKZ-UHFFFAOYSA-N
• XLogP: 3.41
• TPSA: 149.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	418.44
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?

The IUPAC name of 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one (CID 122197394) is 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one.

What is the SMILES notation for 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?

The canonical SMILES for 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is CCCC(=O)C1=C(O)C(CC2=C(O)C(C)(C)C(=O)C(C(C)=O)=C2O)=C(O)C(C)C1=O.

What is the InChIKey of 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?

The InChIKey is RLRQRAWASDSJKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26O8/c1-6-7-13(24)15-17(26)9(2)16(25)11(18(15)27)8-12-19(28)14(10(3)23)21(30)22(4,5)20(12)29/h9,25,27-29H,6-8H2,1-5H3.

What are the key properties of 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one?

2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one has a molecular weight of 418.44 g/mol, XLogP of 3.41, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-acetyl-4-[(5-butanoyl-2,6-dihydroxy-3-methyl-4-oxocyclohexa-1,5-dien-1-yl)methyl]-3,5-dihydroxy-6,6-dimethylcyclohexa-2,4-dien-1-one is sourced from PubChem (CID 122197394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).