[(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate

C36H57NO11Si — CID 134969992

About [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate

[(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate (PubChem CID 134969992) has the molecular formula C36H57NO11Si and a molecular weight of 707.93 g/mol. Its IUPAC name is [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate.

Molecular Properties

• Compound Name: [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate
• PubChem CID: 134969992
• Molecular Formula: C36H57NO11Si
• Molecular Weight: 707.93 g/mol
• Exact Mass: 707.37
• IUPAC Name: [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate
• SMILES: CC(=O)OC[C@@H]1[C@H]([C@H]2OC(C)(C)O[C@H]2CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O[C@@H]1C1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@H]21
• InChI: InChI=1S/C36H57NO11Si/c1-21(38)39-19-23-25(27-24(42-34(5,6)43-27)20-40-49(11,12)33(2,3)4)37(18-22-16-14-13-15-17-22)48-26(23)28-29-30(45-35(7,8)44-29)31-32(41-28)47-36(9,10)46-31/h13-17,23-32H,18-20H2,1-12H3/t23-,24+,25-,26+,27+,28?,29+,30?,31?,32-/m1/s1
• InChIKey: VDFDSHLWZVRFLU-JPEBCBCISA-N
• XLogP: 5.29
• TPSA: 112.61 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	707.93
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate?

The IUPAC name of [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate (CID 134969992) is [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate.

What is the SMILES notation for [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate?

The canonical SMILES for [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate is CC(=O)OC[C@@H]1[C@H]([C@H]2OC(C)(C)O[C@H]2CO[Si](C)(C)C(C)(C)C)N(Cc2ccccc2)O[C@@H]1C1O[C@@H]2OC(C)(C)OC2C2OC(C)(C)O[C@H]21.

What is the InChIKey of [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate?

The InChIKey is VDFDSHLWZVRFLU-JPEBCBCISA-N. The full InChI is InChI=1S/C36H57NO11Si/c1-21(38)39-19-23-25(27-24(42-34(5,6)43-27)20-40-49(11,12)33(2,3)4)37(18-22-16-14-13-15-17-22)48-26(23)28-29-30(45-35(7,8)44-29)31-32(41-28)47-36(9,10)46-31/h13-17,23-32H,18-20H2,1-12H3/t23-,24+,25-,26+,27+,28?,29+,30?,31?,32-/m1/s1.

What are the key properties of [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate?

[(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate has a molecular weight of 707.93 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S)-2-benzyl-3-[(4R,5S)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]-1,2-oxazolidin-4-yl]methyl acetate is sourced from PubChem (CID 134969992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).