(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal

C₂₅H₅₂O₃Si₂ — CID 10599914

About (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal

(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal (PubChem CID 10599914) has the molecular formula C₂₅H₅₂O₃Si₂ and a molecular weight of 456.86 g/mol. Its IUPAC name is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal.

Molecular Properties

• Compound Name: (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
• PubChem CID: 10599914
• Molecular Formula: C₂₅H₅₂O₃Si₂
• Molecular Weight: 456.86 g/mol
• Exact Mass: 456.35
• IUPAC Name: (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal
• SMILES: C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C=O
• InChI: InChI=1S/C25H52O3Si2/c1-15-16-23(27-29(13,14)25(10,11)12)22(9)24(21(8)17-26)28-30(18(2)3,19(4)5)20(6)7/h15,17-24H,1,16H2,2-14H3/t21?,22-,23-,24+/m1/s1
• InChIKey: YDNQURYDIRLFBT-UUOMVCFKSA-N
• XLogP: 7.98
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	456.86
LogP ≤ 5	7.98
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 (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?

The IUPAC name of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal (CID 10599914) is (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal.

What is the SMILES notation for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?

The canonical SMILES for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal is C=CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@@H](O[Si](C(C)C)(C(C)C)C(C)C)C(C)C=O.

What is the InChIKey of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?

The InChIKey is YDNQURYDIRLFBT-UUOMVCFKSA-N. The full InChI is InChI=1S/C25H52O3Si2/c1-15-16-23(27-29(13,14)25(10,11)12)22(9)24(21(8)17-26)28-30(18(2)3,19(4)5)20(6)7/h15,17-24H,1,16H2,2-14H3/t21?,22-,23-,24+/m1/s1.

What are the key properties of (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal?

(2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal has a molecular weight of 456.86 g/mol, XLogP of 7.98, 13 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R,4R,5R)-5-[tert-butyl(dimethyl)silyl]oxy-2,4-dimethyl-3-tri(propan-2-yl)silyloxyoct-7-enal is sourced from PubChem (CID 10599914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 10599914 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.