3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid

C27H36O7 — CID 163186584

About 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid

3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid (PubChem CID 163186584) has the molecular formula C27H36O7 and a molecular weight of 472.58 g/mol. Its IUPAC name is 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid.

Molecular Properties

• Compound Name: 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid
• PubChem CID: 163186584
• Molecular Formula: C27H36O7
• Molecular Weight: 472.58 g/mol
• Exact Mass: 472.25
• IUPAC Name: 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid
• SMILES: C=C(C)[C@H](O)CC/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O)C(=O)O
• InChI: InChI=1S/C27H36O7/c1-17(2)23(28)14-13-20(26(31)32)10-6-9-18(3)7-5-8-19(4)11-12-21-15-22(27(33)34)16-24(29)25(21)30/h7,10-11,15-16,23,28-30H,1,5-6,8-9,12-14H2,2-4H3,(H,31,32)(H,33,34)/b18-7+,19-11+,20-10+/t23-/m1/s1
• InChIKey: ORYKFAZUHJGRGA-ZVDKNFEYSA-N
• XLogP: 5.52
• TPSA: 135.29 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.58
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid?

The IUPAC name of 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid (CID 163186584) is 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid.

What is the SMILES notation for 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid?

The canonical SMILES for 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid is C=C(C)[C@H](O)CC/C(=C\CC/C(C)=C/CC/C(C)=C/Cc1cc(C(=O)O)cc(O)c1O)C(=O)O.

What is the InChIKey of 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid?

The InChIKey is ORYKFAZUHJGRGA-ZVDKNFEYSA-N. The full InChI is InChI=1S/C27H36O7/c1-17(2)23(28)14-13-20(26(31)32)10-6-9-18(3)7-5-8-19(4)11-12-21-15-22(27(33)34)16-24(29)25(21)30/h7,10-11,15-16,23,28-30H,1,5-6,8-9,12-14H2,2-4H3,(H,31,32)(H,33,34)/b18-7+,19-11+,20-10+/t23-/m1/s1.

What are the key properties of 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid?

3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid has a molecular weight of 472.58 g/mol, XLogP of 5.52, 14 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2E,6E,10E,14R)-11-carboxy-14-hydroxy-3,7,15-trimethylhexadeca-2,6,10,15-tetraenyl]-4,5-dihydroxybenzoic acid is sourced from PubChem (CID 163186584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).