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

C23H28O11 — CID 67905826

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

1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (PubChem CID 67905826) has the molecular formula C23H28O11 and a molecular weight of 480.47 g/mol. Its IUPAC name is 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

Molecular Properties

• Compound Name: 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
• PubChem CID: 67905826
• Molecular Formula: C23H28O11
• Molecular Weight: 480.47 g/mol
• Exact Mass: 480.16
• IUPAC Name: 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-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)CC(C)Cc1ccccc1
• InChI: InChI=1S/C23H28O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-8,13,15-17,24-25,32H,9-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b12-8+
• InChIKey: UHFUMRFGCFEGMS-XYOKQWHBSA-N
• XLogP: 0.16
• TPSA: 191.05 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.47
LogP ≤ 5	0.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (CID 67905826) is 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid.

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

The canonical SMILES for 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-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)CC(C)Cc1ccccc1.

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

The InChIKey is UHFUMRFGCFEGMS-XYOKQWHBSA-N. The full InChI is InChI=1S/C23H28O11/c1-12(10-13(2)11-14-6-4-3-5-7-14)8-9-21-15(24)16(25)23(34-21,20(30)31)22(32,19(28)29)17(33-21)18(26)27/h3-8,13,15-17,24-25,32H,9-11H2,1-2H3,(H,26,27)(H,28,29)(H,30,31)/b12-8+.

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

1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid has a molecular weight of 480.47 g/mol, XLogP of 0.16, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(E)-3,5-dimethyl-6-phenylhex-2-enyl]-4,6,7-trihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid is sourced from PubChem (CID 67905826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).