[(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate

C42H85O12PSi3 — CID 11768152

About [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate

[(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate (PubChem CID 11768152) has the molecular formula C42H85O12PSi3 and a molecular weight of 897.36 g/mol. Its IUPAC name is [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate.

Molecular Properties

• Compound Name: [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate
• PubChem CID: 11768152
• Molecular Formula: C42H85O12PSi3
• Molecular Weight: 897.36 g/mol
• Exact Mass: 896.51
• IUPAC Name: [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate
• SMILES: CO[C@@H](C[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO)[C@H]1C)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC=O)O2)C(C)(C)[C@H]1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C
• InChI: InChI=1S/C42H85O12PSi3/c1-29(28-44)36-31(3)33(49-41(9,10)51-36)26-34(46-11)37-38(53-55(45,47-22-24-56(12,13)14)48-23-25-57(15,16)17)40(7,8)42(52-37)27-35(30(2)32(50-42)20-21-43)54-58(18,19)39(4,5)6/h21,29-38,44H,20,22-28H2,1-19H3/t29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,42+/m1/s1
• InChIKey: NNPUOGLNOOQNKX-GVMZBCIISA-N
• XLogP: 9.90
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 20
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	897.36
LogP ≤ 5	9.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate?

The IUPAC name of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate (CID 11768152) is [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate.

What is the SMILES notation for [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate?

The canonical SMILES for [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate is CO[C@@H](C[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO)[C@H]1C)[C@H]1O[C@@]2(C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](CC=O)O2)C(C)(C)[C@H]1OP(=O)(OCC[Si](C)(C)C)OCC[Si](C)(C)C.

What is the InChIKey of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate?

The InChIKey is NNPUOGLNOOQNKX-GVMZBCIISA-N. The full InChI is InChI=1S/C42H85O12PSi3/c1-29(28-44)36-31(3)33(49-41(9,10)51-36)26-34(46-11)37-38(53-55(45,47-22-24-56(12,13)14)48-23-25-57(15,16)17)40(7,8)42(52-37)27-35(30(2)32(50-42)20-21-43)54-58(18,19)39(4,5)6/h21,29-38,44H,20,22-28H2,1-19H3/t29-,30-,31+,32+,33+,34+,35-,36-,37-,38+,42+/m1/s1.

What are the key properties of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate?

[(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate has a molecular weight of 897.36 g/mol, XLogP of 9.90, 20 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-2-[(4S,5S,6R)-6-[(2R)-1-hydroxypropan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]-1-methoxyethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate is sourced from PubChem (CID 11768152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).