dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate

C55H78O11S2Si2 — CID 11115763

About dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate

dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate (PubChem CID 11115763) has the molecular formula C55H78O11S2Si2 and a molecular weight of 1035.52 g/mol. Its IUPAC name is dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate.

Molecular Properties

• Compound Name: dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate
• PubChem CID: 11115763
• Molecular Formula: C55H78O11S2Si2
• Molecular Weight: 1035.52 g/mol
• Exact Mass: 1034.45
• IUPAC Name: dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate
• SMILES: C=C(CCC1(C(O)[C@H]2OC(C)(C)O[C@]23C(=O)O[C@H](C(=O)OCc2ccccc2)[C@@]3(O[Si](C)(C)C)C(=O)OCc2ccccc2)SCCCS1)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1
• InChI: InChI=1S/C55H78O11S2Si2/c1-38(43(39(2)35-40-25-18-15-19-26-40)64-70(14,50(3,4)5)51(6,7)8)31-32-53(67-33-24-34-68-53)44(56)45-54(65-52(9,10)63-45)49(59)62-46(47(57)60-36-41-27-20-16-21-28-41)55(54,66-69(11,12)13)48(58)61-37-42-29-22-17-23-30-42/h15-23,25-30,39,43-46,56H,1,24,31-37H2,2-14H3/t39-,43-,44?,45-,46-,54+,55-/m1/s1
• InChIKey: IAZKOSCLTCZFSV-APLWQYSRSA-N
• XLogP: 11.58
• TPSA: 136.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1035.52
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', '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 dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate?

The IUPAC name of dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate (CID 11115763) is dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate.

What is the SMILES notation for dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate?

The canonical SMILES for dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate is C=C(CCC1(C(O)[C@H]2OC(C)(C)O[C@]23C(=O)O[C@H](C(=O)OCc2ccccc2)[C@@]3(O[Si](C)(C)C)C(=O)OCc2ccccc2)SCCCS1)[C@@H](O[Si](C)(C(C)(C)C)C(C)(C)C)[C@H](C)Cc1ccccc1.

What is the InChIKey of dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate?

The InChIKey is IAZKOSCLTCZFSV-APLWQYSRSA-N. The full InChI is InChI=1S/C55H78O11S2Si2/c1-38(43(39(2)35-40-25-18-15-19-26-40)64-70(14,50(3,4)5)51(6,7)8)31-32-53(67-33-24-34-68-53)44(56)45-54(65-52(9,10)63-45)49(59)62-46(47(57)60-36-41-27-20-16-21-28-41)55(54,66-69(11,12)13)48(58)61-37-42-29-22-17-23-30-42/h15-23,25-30,39,43-46,56H,1,24,31-37H2,2-14H3/t39-,43-,44?,45-,46-,54+,55-/m1/s1.

What are the key properties of dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate?

dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate has a molecular weight of 1035.52 g/mol, XLogP of 11.58, 19 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (4R,5R,8S,9S)-4-[[2-[(4S,5R)-4-[ditert-butyl(methyl)silyl]oxy-5-methyl-3-methylidene-6-phenylhexyl]-1,3-dithian-2-yl]-hydroxymethyl]-2,2-dimethyl-6-oxo-9-trimethylsilyloxy-1,3,7-trioxaspiro[4.4]nonane-8,9-dicarboxylate is sourced from PubChem (CID 11115763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).