tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate

C30H54O4Si — CID 10553628

About tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate

tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate (PubChem CID 10553628) has the molecular formula C30H54O4Si and a molecular weight of 506.84 g/mol. Its IUPAC name is tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate.

Molecular Properties

• Compound Name: tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate
• PubChem CID: 10553628
• Molecular Formula: C30H54O4Si
• Molecular Weight: 506.84 g/mol
• Exact Mass: 506.38
• IUPAC Name: tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate
• SMILES: C=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](C)/C=C(\C)CC(=C)C(O)CC(=O)OC(C)(C)C
• InChI: InChI=1S/C30H54O4Si/c1-15-27(34-35(13,14)30(10,11)12)25(6)19-23(4)17-21(2)16-22(3)18-24(5)26(31)20-28(32)33-29(7,8)9/h16,19,21,26-27,31H,4-5,15,17-18,20H2,1-3,6-14H3/b22-16+,25-19+/t21-,26?,27-/m1/s1
• InChIKey: ULWMIXFHKAWWTO-CSWBWBJYSA-N
• XLogP: 8.30
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.84
LogP ≤ 5	8.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate?

The IUPAC name of tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate (CID 10553628) is tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate.

What is the SMILES notation for tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate?

The canonical SMILES for tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate is C=C(/C=C(\C)[C@@H](CC)O[Si](C)(C)C(C)(C)C)C[C@H](C)/C=C(\C)CC(=C)C(O)CC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate?

The InChIKey is ULWMIXFHKAWWTO-CSWBWBJYSA-N. The full InChI is InChI=1S/C30H54O4Si/c1-15-27(34-35(13,14)30(10,11)12)25(6)19-23(4)17-21(2)16-22(3)18-24(5)26(31)20-28(32)33-29(7,8)9/h16,19,21,26-27,31H,4-5,15,17-18,20H2,1-3,6-14H3/b22-16+,25-19+/t21-,26?,27-/m1/s1.

What are the key properties of tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate?

tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate has a molecular weight of 506.84 g/mol, XLogP of 8.30, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (6E,8S,11E,13R)-13-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-6,8,12-trimethyl-4,10-dimethylidenepentadeca-6,11-dienoate is sourced from PubChem (CID 10553628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).