(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal

C22H46O3Si2 — CID 71490042

About (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal

(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal (PubChem CID 71490042) has the molecular formula C22H46O3Si2 and a molecular weight of 414.78 g/mol. Its IUPAC name is (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal.

Molecular Properties

• Compound Name: (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
• PubChem CID: 71490042
• Molecular Formula: C22H46O3Si2
• Molecular Weight: 414.78 g/mol
• Exact Mass: 414.30
• IUPAC Name: (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal
• SMILES: C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)CC=O)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H46O3Si2/c1-17(2)20(25-27(12,13)22(7,8)9)19(16-18(3)14-15-23)24-26(10,11)21(4,5)6/h15,18-20H,1,14,16H2,2-13H3/t18-,19+,20+/m1/s1
• InChIKey: QFMRUZQPKVWNSR-AABGKKOBSA-N
• XLogP: 6.96
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.78
LogP ≤ 5	6.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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'}

Frequently Asked Questions

What is the IUPAC name of (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal?

The IUPAC name of (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal (CID 71490042) is (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal.

What is the SMILES notation for (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal?

The canonical SMILES for (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal is C=C(C)[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@H](C)CC=O)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal?

The InChIKey is QFMRUZQPKVWNSR-AABGKKOBSA-N. The full InChI is InChI=1S/C22H46O3Si2/c1-17(2)20(25-27(12,13)22(7,8)9)19(16-18(3)14-15-23)24-26(10,11)21(4,5)6/h15,18-20H,1,14,16H2,2-13H3/t18-,19+,20+/m1/s1.

What are the key properties of (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal?

(3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal has a molecular weight of 414.78 g/mol, XLogP of 6.96, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,5S,6S)-5,6-bis[[tert-butyl(dimethyl)silyl]oxy]-3,7-dimethyloct-7-enal is sourced from PubChem (CID 71490042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).