(2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one

C47H76O5Si3 — CID 102185484

About (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one

(2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one (PubChem CID 102185484) has the molecular formula C47H76O5Si3 and a molecular weight of 805.38 g/mol. Its IUPAC name is (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one.

Molecular Properties

• Compound Name: (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one
• PubChem CID: 102185484
• Molecular Formula: C47H76O5Si3
• Molecular Weight: 805.38 g/mol
• Exact Mass: 804.50
• IUPAC Name: (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one
• SMILES: C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CCCC(=O)CC[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C47H76O5Si3/c1-38(35-50-55(47(8,9)10,42-28-20-16-21-29-42)43-30-22-17-23-31-43)44(52-54(13,14)46(5,6)7)32-24-27-40(48)33-34-41(51-53(11,12)45(2,3)4)37-49-36-39-25-18-15-19-26-39/h15-23,25-26,28-31,38,41,44H,24,27,32-37H2,1-14H3/t38-,41-,44-/m0/s1
• InChIKey: UUIJXZYDVMDICG-KFLLSROBSA-N
• XLogP: 11.72
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	805.38
LogP ≤ 5	11.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one?

The IUPAC name of (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one (CID 102185484) is (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one.

What is the SMILES notation for (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one?

The canonical SMILES for (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@H](CCCC(=O)CC[C@@H](COCc1ccccc1)O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one?

The InChIKey is UUIJXZYDVMDICG-KFLLSROBSA-N. The full InChI is InChI=1S/C47H76O5Si3/c1-38(35-50-55(47(8,9)10,42-28-20-16-21-29-42)43-30-22-17-23-31-43)44(52-54(13,14)46(5,6)7)32-24-27-40(48)33-34-41(51-53(11,12)45(2,3)4)37-49-36-39-25-18-15-19-26-39/h15-23,25-26,28-31,38,41,44H,24,27,32-37H2,1-14H3/t38-,41-,44-/m0/s1.

What are the key properties of (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one?

(2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one has a molecular weight of 805.38 g/mol, XLogP of 11.72, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,9S,10S)-2,9-bis[[tert-butyl(dimethyl)silyl]oxy]-11-[tert-butyl(diphenyl)silyl]oxy-10-methyl-1-phenylmethoxyundecan-5-one is sourced from PubChem (CID 102185484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).