[(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate

C44H73NO10Si4 — CID 59843778

About [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate

[(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate (PubChem CID 59843778) has the molecular formula C44H73NO10Si4 and a molecular weight of 888.41 g/mol. Its IUPAC name is [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate
• PubChem CID: 59843778
• Molecular Formula: C44H73NO10Si4
• Molecular Weight: 888.41 g/mol
• Exact Mass: 887.43
• IUPAC Name: [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate
• SMILES: CC(C)[Si]1(C(C)C)OC2C(O[Si](C(C)C)(C(C)C)O1)[C@]1(CC(=O)N1OCc1ccccc1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)COC(=O)c1ccccc1
• InChI: InChI=1S/C44H73NO10Si4/c1-30(2)58(31(3)4)53-38-40(54-59(55-58,32(5)6)33(7)8)44(48,29-49-41(47)35-25-21-18-22-26-35)39(52-57(15,16)42(9,10)11)37(51-56(12,13)14)43(38)27-36(46)45(43)50-28-34-23-19-17-20-24-34/h17-26,30-33,37-40,48H,27-29H2,1-16H3/t37-,38?,39+,40?,43+,44-/m1/s1
• InChIKey: WFTDXPQIYYLTDF-GCSCNCIRSA-N
• XLogP: 9.63
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	888.41
LogP ≤ 5	9.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate?

The IUPAC name of [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate (CID 59843778) is [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate.

What is the SMILES notation for [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate?

The canonical SMILES for [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate is CC(C)[Si]1(C(C)C)OC2C(O[Si](C(C)C)(C(C)C)O1)[C@]1(CC(=O)N1OCc1ccccc1)[C@H](O[Si](C)(C)C)[C@H](O[Si](C)(C)C(C)(C)C)[C@]2(O)COC(=O)c1ccccc1.

What is the InChIKey of [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate?

The InChIKey is WFTDXPQIYYLTDF-GCSCNCIRSA-N. The full InChI is InChI=1S/C44H73NO10Si4/c1-30(2)58(31(3)4)53-38-40(54-59(55-58,32(5)6)33(7)8)44(48,29-49-41(47)35-25-21-18-22-26-35)39(52-57(15,16)42(9,10)11)37(51-56(12,13)14)43(38)27-36(46)45(43)50-28-34-23-19-17-20-24-34/h17-26,30-33,37-40,48H,27-29H2,1-16H3/t37-,38?,39+,40?,43+,44-/m1/s1.

What are the key properties of [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate?

[(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate has a molecular weight of 888.41 g/mol, XLogP of 9.63, 14 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R,7S,8S,9S)-7-[tert-butyl(dimethyl)silyl]oxy-6-hydroxy-4'-oxo-1'-phenylmethoxy-2,2,4,4-tetra(propan-2-yl)-8-trimethylsilyloxyspiro[5a,7,8,9a-tetrahydrobenzo[f][1,3,5,2,4]trioxadisilepine-9,2'-azetidine]-6-yl]methyl benzoate is sourced from PubChem (CID 59843778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).