(2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid

C21H40O4SSi — CID 164992495

About (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid

(2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid (PubChem CID 164992495) has the molecular formula C21H40O4SSi and a molecular weight of 416.70 g/mol. Its IUPAC name is (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid.

Molecular Properties

• Compound Name: (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid
• PubChem CID: 164992495
• Molecular Formula: C21H40O4SSi
• Molecular Weight: 416.70 g/mol
• Exact Mass: 416.24
• IUPAC Name: (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid
• SMILES: C/C=C(\C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O)OCSC
• InChI: InChI=1S/C21H40O4SSi/c1-11-15(2)19(25-27(9,10)21(5,6)7)17(4)18(24-14-26-8)13-12-16(3)20(22)23/h11-12,17-19H,13-14H2,1-10H3,(H,22,23)/b15-11+,16-12+/t17-,18-,19?/m0/s1
• InChIKey: CGRKTLJKBJCVGL-PMOZFXLVSA-N
• XLogP: 6.11
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.70
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid?

The IUPAC name of (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid (CID 164992495) is (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid.

What is the SMILES notation for (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid?

The canonical SMILES for (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid is C/C=C(\C)C(O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](C/C=C(\C)C(=O)O)OCSC.

What is the InChIKey of (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid?

The InChIKey is CGRKTLJKBJCVGL-PMOZFXLVSA-N. The full InChI is InChI=1S/C21H40O4SSi/c1-11-15(2)19(25-27(9,10)21(5,6)7)17(4)18(24-14-26-8)13-12-16(3)20(22)23/h11-12,17-19H,13-14H2,1-10H3,(H,22,23)/b15-11+,16-12+/t17-,18-,19?/m0/s1.

What are the key properties of (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid?

(2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid has a molecular weight of 416.70 g/mol, XLogP of 6.11, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2E,5S,6S,8E)-7-[tert-butyl(dimethyl)silyl]oxy-2,6,8-trimethyl-5-(methylsulfanylmethoxy)deca-2,8-dienoic acid is sourced from PubChem (CID 164992495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).