4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

C22H24O12 — CID 67905769

About 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67905769) has the molecular formula C22H24O12 and a molecular weight of 480.42 g/mol. Its IUPAC name is 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 67905769
• Molecular Formula: C22H24O12
• Molecular Weight: 480.42 g/mol
• Exact Mass: 480.13
• IUPAC Name: 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• SMILES: C/C(=C\CC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(=O)CCc1ccccc1
• InChI: InChI=1S/C22H24O12/c1-11(13(23)8-7-12-5-3-2-4-6-12)9-10-20-14(24)15(25)22(34-20,19(30)31)21(32,18(28)29)16(33-20)17(26)27/h2-6,9,14-16,24-25,32H,7-8,10H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b11-9+
• InChIKey: DRGPUGLSRICCRR-PKNBQFBNSA-N
• XLogP: -0.90
• TPSA: 208.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.42
LogP ≤ 5	-0.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The IUPAC name of 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67905769) is 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

What is the SMILES notation for 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The canonical SMILES for 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is C/C(=C\CC12OC(C(=O)O)C(O)(C(=O)O)C(C(=O)O)(O1)C(O)C2O)C(=O)CCc1ccccc1.

What is the InChIKey of 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

The InChIKey is DRGPUGLSRICCRR-PKNBQFBNSA-N. The full InChI is InChI=1S/C22H24O12/c1-11(13(23)8-7-12-5-3-2-4-6-12)9-10-20-14(24)15(25)22(34-20,19(30)31)21(32,18(28)29)16(33-20)17(26)27/h2-6,9,14-16,24-25,32H,7-8,10H2,1H3,(H,26,27)(H,28,29)(H,30,31)/b11-9+.

What are the key properties of 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid?

4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 480.42 g/mol, XLogP of -0.90, 9 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4,6,7-trihydroxy-1-[(E)-3-methyl-4-oxo-6-phenylhex-2-enyl]-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67905769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).