(1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

C26H38O9 — CID 139589919

About (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid

(1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (PubChem CID 139589919) has the molecular formula C26H38O9 and a molecular weight of 494.58 g/mol. Its IUPAC name is (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
• PubChem CID: 139589919
• Molecular Formula: C26H38O9
• Molecular Weight: 494.58 g/mol
• Exact Mass: 494.25
• IUPAC Name: (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid
• SMILES: C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O
• InChI: InChI=1S/C26H38O9/c1-17(8-5-9-18(2)12-7-13-20(4)24(29)30)10-6-11-19(3)14-15-35-23(26(33)34)21(25(31)32)16-22(27)28/h9-10,13-14,21,23H,5-8,11-12,15-16H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b17-10+,18-9+,19-14+,20-13+/t21?,23-/m1/s1
• InChIKey: GGBZDYXEXJJNIW-GFNHFQDZSA-N
• XLogP: 4.84
• TPSA: 158.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 18
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.58
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?

The IUPAC name of (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid (CID 139589919) is (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid.

What is the SMILES notation for (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?

The canonical SMILES for (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is C/C(=C\CC/C(C)=C/CO[C@@H](C(=O)O)C(CC(=O)O)C(=O)O)CC/C=C(\C)CC/C=C(\C)C(=O)O.

What is the InChIKey of (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?

The InChIKey is GGBZDYXEXJJNIW-GFNHFQDZSA-N. The full InChI is InChI=1S/C26H38O9/c1-17(8-5-9-18(2)12-7-13-20(4)24(29)30)10-6-11-19(3)14-15-35-23(26(33)34)21(25(31)32)16-22(27)28/h9-10,13-14,21,23H,5-8,11-12,15-16H2,1-4H3,(H,27,28)(H,29,30)(H,31,32)(H,33,34)/b17-10+,18-9+,19-14+,20-13+/t21?,23-/m1/s1.

What are the key properties of (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid?

(1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid has a molecular weight of 494.58 g/mol, XLogP of 4.84, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,2S)-1-[(2E,6E,10E,14E)-15-carboxy-3,7,11-trimethylhexadeca-2,6,10,14-tetraenoxy]propane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 139589919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).