ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate

C29H58O6Si2 — CID 102045925

About ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate

ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate (PubChem CID 102045925) has the molecular formula C29H58O6Si2 and a molecular weight of 558.95 g/mol. Its IUPAC name is ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate.

Molecular Properties

• Compound Name: ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate
• PubChem CID: 102045925
• Molecular Formula: C29H58O6Si2
• Molecular Weight: 558.95 g/mol
• Exact Mass: 558.38
• IUPAC Name: ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate
• SMILES: CCOC(=O)CCCC/C=C/[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CO)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C29H58O6Si2/c1-14-33-26(31)20-18-16-15-17-19-24(32-9)27(35-37(12,13)29(6,7)8)25(21-23(2)22-30)34-36(10,11)28(3,4)5/h17,19,21,24-25,27,30H,14-16,18,20,22H2,1-13H3/b19-17+,23-21+/t24-,25+,27+/m0/s1
• InChIKey: TXFYYVCOFAILLY-BFJKNSIZSA-N
• XLogP: 7.40
• TPSA: 74.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.95
LogP ≤ 5	7.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate?

The IUPAC name of ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate (CID 102045925) is ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate.

What is the SMILES notation for ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate?

The canonical SMILES for ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate is CCOC(=O)CCCC/C=C/[C@H](OC)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](/C=C(\C)CO)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate?

The InChIKey is TXFYYVCOFAILLY-BFJKNSIZSA-N. The full InChI is InChI=1S/C29H58O6Si2/c1-14-33-26(31)20-18-16-15-17-19-24(32-9)27(35-37(12,13)29(6,7)8)25(21-23(2)22-30)34-36(10,11)28(3,4)5/h17,19,21,24-25,27,30H,14-16,18,20,22H2,1-13H3/b19-17+,23-21+/t24-,25+,27+/m0/s1.

What are the key properties of ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate?

ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate has a molecular weight of 558.95 g/mol, XLogP of 7.40, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6E,8S,9R,10R,11E)-9,10-bis[[tert-butyl(dimethyl)silyl]oxy]-13-hydroxy-8-methoxy-12-methyltrideca-6,11-dienoate is sourced from PubChem (CID 102045925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).