(1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol

C32H58O6Si2 — CID 134887080

About (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol

(1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol (PubChem CID 134887080) has the molecular formula C32H58O6Si2 and a molecular weight of 594.98 g/mol. Its IUPAC name is (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol.

Molecular Properties

• Compound Name: (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol
• PubChem CID: 134887080
• Molecular Formula: C32H58O6Si2
• Molecular Weight: 594.98 g/mol
• Exact Mass: 594.38
• IUPAC Name: (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol
• SMILES: CC/C=C/C=C/C(C#CC(O)/C=C/OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1CCCCO1
• InChI: InChI=1S/C32H58O6Si2/c1-12-13-14-15-18-28(37-30-19-16-17-23-35-30)21-20-27(33)22-24-34-25-29(38-40(10,11)32(5,6)7)26-36-39(8,9)31(2,3)4/h13-15,18,22,24,27-30,33H,12,16-17,19,23,25-26H2,1-11H3/b14-13+,18-15+,24-22+/t27?,28?,29-,30?/m1/s1
• InChIKey: HCTVJKIGKPQGIU-GABZZLMPSA-N
• XLogP: 7.73
• TPSA: 66.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.98
LogP ≤ 5	7.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol?

The IUPAC name of (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol (CID 134887080) is (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol.

What is the SMILES notation for (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol?

The canonical SMILES for (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol is CC/C=C/C=C/C(C#CC(O)/C=C/OC[C@H](CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)OC1CCCCO1.

What is the InChIKey of (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol?

The InChIKey is HCTVJKIGKPQGIU-GABZZLMPSA-N. The full InChI is InChI=1S/C32H58O6Si2/c1-12-13-14-15-18-28(37-30-19-16-17-23-35-30)21-20-27(33)22-24-34-25-29(38-40(10,11)32(5,6)7)26-36-39(8,9)31(2,3)4/h13-15,18,22,24,27-30,33H,12,16-17,19,23,25-26H2,1-11H3/b14-13+,18-15+,24-22+/t27?,28?,29-,30?/m1/s1.

What are the key properties of (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol?

(1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol has a molecular weight of 594.98 g/mol, XLogP of 7.73, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1E,7E,9E)-1-[(2R)-2,3-bis[[tert-butyl(dimethyl)silyl]oxy]propoxy]-6-(oxan-2-yloxy)dodeca-1,7,9-trien-4-yn-3-ol is sourced from PubChem (CID 134887080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).