(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal

C28H56O4Si2 — CID 134948843

About (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal

(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal (PubChem CID 134948843) has the molecular formula C28H56O4Si2 and a molecular weight of 512.92 g/mol. Its IUPAC name is (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal.

Molecular Properties

• Compound Name: (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
• PubChem CID: 134948843
• Molecular Formula: C28H56O4Si2
• Molecular Weight: 512.92 g/mol
• Exact Mass: 512.37
• IUPAC Name: (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal
• SMILES: C=CCCC[C@H](CC(=O)[C@H](C)[C@H](CC[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H56O4Si2/c1-14-15-16-17-24(31-33(10,11)27(4,5)6)20-25(30)23(3)26(19-18-22(2)21-29)32-34(12,13)28(7,8)9/h14,21-24,26H,1,15-20H2,2-13H3/t22-,23+,24-,26+/m1/s1
• InChIKey: SDTLVZDNGVINNZ-TWZJLLKVSA-N
• XLogP: 8.33
• TPSA: 52.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 16
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.92
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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 (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal?

The IUPAC name of (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal (CID 134948843) is (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal.

What is the SMILES notation for (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal?

The canonical SMILES for (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal is C=CCCC[C@H](CC(=O)[C@H](C)[C@H](CC[C@@H](C)C=O)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal?

The InChIKey is SDTLVZDNGVINNZ-TWZJLLKVSA-N. The full InChI is InChI=1S/C28H56O4Si2/c1-14-15-16-17-24(31-33(10,11)27(4,5)6)20-25(30)23(3)26(19-18-22(2)21-29)32-34(12,13)28(7,8)9/h14,21-24,26H,1,15-20H2,2-13H3/t22-,23+,24-,26+/m1/s1.

What are the key properties of (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal?

(2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal has a molecular weight of 512.92 g/mol, XLogP of 8.33, 16 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,5S,6R,9R)-5,9-bis[[tert-butyl(dimethyl)silyl]oxy]-2,6-dimethyl-7-oxotetradec-13-enal is sourced from PubChem (CID 134948843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).