(2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid

C26H52O5Si2 — CID 102325347

About (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid

(2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid (PubChem CID 102325347) has the molecular formula C26H52O5Si2 and a molecular weight of 500.87 g/mol. Its IUPAC name is (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid.

Molecular Properties

• Compound Name: (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid
• PubChem CID: 102325347
• Molecular Formula: C26H52O5Si2
• Molecular Weight: 500.87 g/mol
• Exact Mass: 500.34
• IUPAC Name: (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid
• SMILES: C[C@H]([C@@H](O)[C@@H](C)/C=C/C=C/C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C26H52O5Si2/c1-19(16-14-15-17-22(27)28)23(29)21(3)24(31-33(12,13)26(7,8)9)20(2)18-30-32(10,11)25(4,5)6/h14-17,19-21,23-24,29H,18H2,1-13H3,(H,27,28)/b16-14+,17-15+/t19-,20+,21+,23-,24-/m0/s1
• InChIKey: WQUCDRXATULXCZ-WXBUCPPGSA-N
• XLogP: 6.86
• TPSA: 75.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	500.87
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid?

The IUPAC name of (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid (CID 102325347) is (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid.

What is the SMILES notation for (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid?

The canonical SMILES for (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid is C[C@H]([C@@H](O)[C@@H](C)/C=C/C=C/C(=O)O)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid?

The InChIKey is WQUCDRXATULXCZ-WXBUCPPGSA-N. The full InChI is InChI=1S/C26H52O5Si2/c1-19(16-14-15-17-22(27)28)23(29)21(3)24(31-33(12,13)26(7,8)9)20(2)18-30-32(10,11)25(4,5)6/h14-17,19-21,23-24,29H,18H2,1-13H3,(H,27,28)/b16-14+,17-15+/t19-,20+,21+,23-,24-/m0/s1.

What are the key properties of (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid?

(2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid has a molecular weight of 500.87 g/mol, XLogP of 6.86, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,4E,6S,7S,8R,9S,10R)-9,11-bis[[tert-butyl(dimethyl)silyl]oxy]-7-hydroxy-6,8,10-trimethylundeca-2,4-dienoic acid is sourced from PubChem (CID 102325347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).