(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal

C25H40O5Si — CID 101272553

About (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal

(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal (PubChem CID 101272553) has the molecular formula C25H40O5Si and a molecular weight of 448.68 g/mol. Its IUPAC name is (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal.

Molecular Properties

• Compound Name: (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal
• PubChem CID: 101272553
• Molecular Formula: C25H40O5Si
• Molecular Weight: 448.68 g/mol
• Exact Mass: 448.26
• IUPAC Name: (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal
• SMILES: CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C=O)OCc1ccc(OC)cc1)OC
• InChI: InChI=1S/C25H40O5Si/c1-9-10-11-12-23(30-31(7,8)25(2,3)4)24(28-6)17-22(18-26)29-19-20-13-15-21(27-5)16-14-20/h13-16,18,22-24H,11-12,17,19H2,1-8H3/t22-,23-,24-/m0/s1
• InChIKey: OSISFNBOTKSRFO-HJOGWXRNSA-N
• XLogP: 5.38
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.68
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal?

The IUPAC name of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal (CID 101272553) is (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal.

What is the SMILES notation for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal?

The canonical SMILES for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal is CC#CCC[C@H](O[Si](C)(C)C(C)(C)C)[C@H](C[C@@H](C=O)OCc1ccc(OC)cc1)OC.

What is the InChIKey of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal?

The InChIKey is OSISFNBOTKSRFO-HJOGWXRNSA-N. The full InChI is InChI=1S/C25H40O5Si/c1-9-10-11-12-23(30-31(7,8)25(2,3)4)24(28-6)17-22(18-26)29-19-20-13-15-21(27-5)16-14-20/h13-16,18,22-24H,11-12,17,19H2,1-8H3/t22-,23-,24-/m0/s1.

What are the key properties of (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal?

(2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal has a molecular weight of 448.68 g/mol, XLogP of 5.38, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methoxy-2-[(4-methoxyphenyl)methoxy]dec-8-ynal is sourced from PubChem (CID 101272553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).