methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate

C25H45IO6Si — CID 10995565

About methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate

methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate (PubChem CID 10995565) has the molecular formula C25H45IO6Si and a molecular weight of 596.62 g/mol. Its IUPAC name is methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate.

Molecular Properties

• Compound Name: methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate
• PubChem CID: 10995565
• Molecular Formula: C25H45IO6Si
• Molecular Weight: 596.62 g/mol
• Exact Mass: 596.20
• IUPAC Name: methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate
• SMILES: COC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/I)COC(C)=O
• InChI: InChI=1S/C25H45IO6Si/c1-16(13-22(28)30-9)12-18(3)24(32-33(10,11)25(6,7)8)19(4)23(29)17(2)14-21(26)15-31-20(5)27/h13-14,17-19,23-24,29H,12,15H2,1-11H3/b16-13+,21-14+/t17-,18+,19-,23-,24-/m1/s1
• InChIKey: LKGFFVXKJOKLBE-PSWMRIJWSA-N
• XLogP: 6.04
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.62
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate?

The IUPAC name of methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate (CID 10995565) is methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate.

What is the SMILES notation for methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate?

The canonical SMILES for methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate is COC(=O)/C=C(\C)C[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O)[C@H](C)/C=C(/I)COC(C)=O.

What is the InChIKey of methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate?

The InChIKey is LKGFFVXKJOKLBE-PSWMRIJWSA-N. The full InChI is InChI=1S/C25H45IO6Si/c1-16(13-22(28)30-9)12-18(3)24(32-33(10,11)25(6,7)8)19(4)23(29)17(2)14-21(26)15-31-20(5)27/h13-14,17-19,23-24,29H,12,15H2,1-11H3/b16-13+,21-14+/t17-,18+,19-,23-,24-/m1/s1.

What are the key properties of methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate?

methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate has a molecular weight of 596.62 g/mol, XLogP of 6.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2E,5S,6R,7R,8R,9R,10E)-12-acetyloxy-6-[tert-butyl(dimethyl)silyl]oxy-8-hydroxy-11-iodo-3,5,7,9-tetramethyldodeca-2,10-dienoate is sourced from PubChem (CID 10995565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).