(3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol

C25H52O3Si2 — CID 50915854

About (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol

(3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol (PubChem CID 50915854) has the molecular formula C25H52O3Si2 and a molecular weight of 456.86 g/mol. Its IUPAC name is (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol.

Molecular Properties

• Compound Name: (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol
• PubChem CID: 50915854
• Molecular Formula: C25H52O3Si2
• Molecular Weight: 456.86 g/mol
• Exact Mass: 456.35
• IUPAC Name: (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol
• SMILES: C/C=C/[C@@H](C/C=C/C[C@H](C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C25H52O3Si2/c1-13-16-22(27-29(9,10)24(3,4)5)18-15-14-17-21(2)23(19-20-26)28-30(11,12)25(6,7)8/h13-16,21-23,26H,17-20H2,1-12H3/b15-14+,16-13+/t21-,22-,23-/m0/s1
• InChIKey: ZSSFMPRVCUSZOY-KQJGVPAZSA-N
• XLogP: 7.70
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.86
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol?

The IUPAC name of (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol (CID 50915854) is (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol.

What is the SMILES notation for (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol?

The canonical SMILES for (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol is C/C=C/[C@@H](C/C=C/C[C@H](C)[C@H](CCO)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol?

The InChIKey is ZSSFMPRVCUSZOY-KQJGVPAZSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-13-16-22(27-29(9,10)24(3,4)5)18-15-14-17-21(2)23(19-20-26)28-30(11,12)25(6,7)8/h13-16,21-23,26H,17-20H2,1-12H3/b15-14+,16-13+/t21-,22-,23-/m0/s1.

What are the key properties of (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol?

(3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol has a molecular weight of 456.86 g/mol, XLogP of 7.70, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S,6E,9R,10E)-3,9-bis[[tert-butyl(dimethyl)silyl]oxy]-4-methyldodeca-6,10-dien-1-ol is sourced from PubChem (CID 50915854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).