(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid

C26H42O9 — CID 137465255

About (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid

(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid (PubChem CID 137465255) has the molecular formula C26H42O9 and a molecular weight of 498.61 g/mol. Its IUPAC name is (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid.

Molecular Properties

• Compound Name: (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
• PubChem CID: 137465255
• Molecular Formula: C26H42O9
• Molecular Weight: 498.61 g/mol
• Exact Mass: 498.28
• IUPAC Name: (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid
• SMILES: C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1O
• InChI: InChI=1S/C26H42O9/c1-6-26(5,35-25-23(31)22(30)21(29)20(15-27)34-25)12-8-11-16(2)9-7-10-17(3)13-19(28)14-18(4)24(32)33/h6,10-11,14,19-23,25,27-31H,1,7-9,12-13,15H2,2-5H3,(H,32,33)/b16-11+,17-10+,18-14+/t19?,20?,21?,22?,23?,25?,26-/m1/s1
• InChIKey: JYUISJCTYFKSFZ-PSOSXLDCSA-N
• XLogP: 1.98
• TPSA: 156.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.61
LogP ≤ 5	1.98
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

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 (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?

The IUPAC name of (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid (CID 137465255) is (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid.

What is the SMILES notation for (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?

The canonical SMILES for (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid is C=C[C@](C)(CC/C=C(\C)CC/C=C(\C)CC(O)/C=C(\C)C(=O)O)OC1OC(CO)C(O)C(O)C1O.

What is the InChIKey of (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?

The InChIKey is JYUISJCTYFKSFZ-PSOSXLDCSA-N. The full InChI is InChI=1S/C26H42O9/c1-6-26(5,35-25-23(31)22(30)21(29)20(15-27)34-25)12-8-11-16(2)9-7-10-17(3)13-19(28)14-18(4)24(32)33/h6,10-11,14,19-23,25,27-31H,1,7-9,12-13,15H2,2-5H3,(H,32,33)/b16-11+,17-10+,18-14+/t19?,20?,21?,22?,23?,25?,26-/m1/s1.

What are the key properties of (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid?

(2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid has a molecular weight of 498.61 g/mol, XLogP of 1.98, 14 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,6E,10E,14S)-4-hydroxy-2,6,10,14-tetramethyl-14-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexadeca-2,6,10,15-tetraenoic acid is sourced from PubChem (CID 137465255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).