(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal

C26H52O3Si2 — CID 102088558

IUPAC(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal
SMILESCC(C)=CCC/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si2/c1-21(2)16-14-17-22(3)20-24(29-31(12,13)26(7,8)9)23(18-15-19-27)28-30(10,11)25(4,5)6/h16,19-20,23-24H,14-15,17-18H2,1-13H3/b22-20+/t23-,24-/m1/s1
InChIKeyREJVSCRWGYBCFL-APRKTMJDSA-N
MW468.87 g/mol
LogP8.44
Rot. Bonds12

About (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal

(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal (PubChem CID 102088558) has the molecular formula C26H52O3Si2 and a molecular weight of 468.87 g/mol. Its IUPAC name is (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal.

Molecular Properties

Compound Name(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal
PubChem CID102088558
Molecular FormulaC26H52O3Si2
Molecular Weight468.87 g/mol
Exact Mass468.35
IUPAC Name(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal
SMILESCC(C)=CCC/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC=O)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C26H52O3Si2/c1-21(2)16-14-17-22(3)20-24(29-31(12,13)26(7,8)9)23(18-15-19-27)28-30(10,11)25(4,5)6/h16,19-20,23-24H,14-15,17-18H2,1-13H3/b22-20+/t23-,24-/m1/s1
InChIKeyREJVSCRWGYBCFL-APRKTMJDSA-N
XLogP8.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.87
LogP ≤ 58.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal?
The IUPAC name of (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal (CID 102088558) is (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal.
What is the SMILES notation for (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal?
The canonical SMILES for (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal is CC(C)=CCC/C(C)=C/[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](CCC=O)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal?
The InChIKey is REJVSCRWGYBCFL-APRKTMJDSA-N. The full InChI is InChI=1S/C26H52O3Si2/c1-21(2)16-14-17-22(3)20-24(29-31(12,13)26(7,8)9)23(18-15-19-27)28-30(10,11)25(4,5)6/h16,19-20,23-24H,14-15,17-18H2,1-13H3/b22-20+/t23-,24-/m1/s1.
What are the key properties of (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal?
(4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal has a molecular weight of 468.87 g/mol, XLogP of 8.44, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,6E)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7,11-dimethyldodeca-6,10-dienal is sourced from PubChem (CID 102088558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).