(2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid

C17H31IO4Si — CID 50915519

About (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid

(2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid (PubChem CID 50915519) has the molecular formula C17H31IO4Si and a molecular weight of 454.42 g/mol. Its IUPAC name is (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid.

Molecular Properties

• Compound Name: (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid
• PubChem CID: 50915519
• Molecular Formula: C17H31IO4Si
• Molecular Weight: 454.42 g/mol
• Exact Mass: 454.10
• IUPAC Name: (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid
• SMILES: CO[C@H](C[C@H](/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O
• InChI: InChI=1S/C17H31IO4Si/c1-13(16(19)20)15(21-5)12-14(10-8-9-11-18)22-23(6,7)17(2,3)4/h8-11,13-15H,12H2,1-7H3,(H,19,20)/b10-8+,11-9+/t13-,14+,15-/m1/s1
• InChIKey: LONNCWJOIFSGHA-YTQRWKNZSA-N
• XLogP: 5.01
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	454.42
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid?

The IUPAC name of (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid (CID 50915519) is (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid.

What is the SMILES notation for (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid?

The canonical SMILES for (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid is CO[C@H](C[C@H](/C=C/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)O.

What is the InChIKey of (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid?

The InChIKey is LONNCWJOIFSGHA-YTQRWKNZSA-N. The full InChI is InChI=1S/C17H31IO4Si/c1-13(16(19)20)15(21-5)12-14(10-8-9-11-18)22-23(6,7)17(2,3)4/h8-11,13-15H,12H2,1-7H3,(H,19,20)/b10-8+,11-9+/t13-,14+,15-/m1/s1.

What are the key properties of (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid?

(2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid has a molecular weight of 454.42 g/mol, XLogP of 5.01, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,5R,6E,8E)-5-[tert-butyl(dimethyl)silyl]oxy-9-iodo-3-methoxy-2-methylnona-6,8-dienoic acid is sourced from PubChem (CID 50915519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).