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

C45H93O12PSi4 — CID 11040336

IUPAC[(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate
SMILESCO[C@@H](C[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](C)(C)C)[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
InChIInChI=1S/C45H93O12PSi4/c1-32(31-51-61(18,19)20)39-34(3)36(52-44(9,10)54-39)29-37(48-11)40-41(56-58(47,49-25-27-59(12,13)14)50-26-28-60(15,16)17)43(7,8)45(55-40)30-38(33(2)35(53-45)23-24-46)57-62(21,22)42(4,5)6/h24,32-41H,23,25-31H2,1-22H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,45+/m1/s1
InChIKeyJLSYNGPKRGWGFN-KAMZOXKISA-N
MW969.54 g/mol
LogP11.76
Rot. Bonds22

About [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate (PubChem CID 11040336) has the molecular formula C45H93O12PSi4 and a molecular weight of 969.54 g/mol. Its IUPAC name is [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate
PubChem CID11040336
Molecular FormulaC45H93O12PSi4
Molecular Weight969.54 g/mol
Exact Mass968.55
IUPAC Name[(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate
SMILESCO[C@@H](C[C@@H]1OC(C)(C)O[C@H]([C@H](C)CO[Si](C)(C)C)[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
InChIInChI=1S/C45H93O12PSi4/c1-32(31-51-61(18,19)20)39-34(3)36(52-44(9,10)54-39)29-37(48-11)40-41(56-58(47,49-25-27-59(12,13)14)50-26-28-60(15,16)17)43(7,8)45(55-40)30-38(33(2)35(53-45)23-24-46)57-62(21,22)42(4,5)6/h24,32-41H,23,25-31H2,1-22H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,45+/m1/s1
InChIKeyJLSYNGPKRGWGFN-KAMZOXKISA-N
XLogP11.76
TPSA126.44 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds22
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500969.54
LogP ≤ 511.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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

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Related Compounds

(2S,3S,4S,5S,7S)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(2S,3R,5R,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-9-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-3-hydroxy-4,4,8-trimethyl-1,10-dioxaspiro[4.5]decan-2-yl]-7-methoxy-2,4-dimethylheptanal
CID 10557726
[(2S,3S,4R,5R,7R)-7-[(2S,3S,5S,7S,8S,9R)-3-[bis(2-trimethylsilylethoxy)phosphoryloxy]-7-[tert-butyl(dimethyl)silyl]oxy-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-2-yl]-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-7-methoxy-2,4-dimethylheptyl] 2,2-dimethylpropanoate
CID 10796356
[(3S,4S,7S)-7-[tert-butyl(dimethyl)silyl]oxy-8-[(4R,6R)-6-[[(4S,6R)-6-[[(4S,6R)-6-[[4-[[(4S,6S)-2,2-dimethyl-6-(2-oxoethyl)-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]methyl]-2,2-dimethyl-1,3-dioxan-4-yl]-2,4-dimethyloctan-3-yl] 2-diethoxyphosphorylpropanoate
CID 11115831
2-[(4S,5R)-5-[(2R,3R,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-[tert-butyl(dimethyl)silyl]oxy-3-methoxypropyl]-2-methoxy-3,5-dimethyloxan-2-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 11308056
[(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
2-[(4R,6R,8R,10S,13R)-13-methyl-13-triethylsilyloxy-4-[2-tri(propan-2-yl)silyloxyethyl]-5,7,9-trioxadispiro[5.1.58.26]pentadecan-10-yl]acetaldehyde
CID 24851042

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate (CID 11040336) is [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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[Si](C)(C)C)[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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate?
The InChIKey is JLSYNGPKRGWGFN-KAMZOXKISA-N. The full InChI is InChI=1S/C45H93O12PSi4/c1-32(31-51-61(18,19)20)39-34(3)36(52-44(9,10)54-39)29-37(48-11)40-41(56-58(47,49-25-27-59(12,13)14)50-26-28-60(15,16)17)43(7,8)45(55-40)30-38(33(2)35(53-45)23-24-46)57-62(21,22)42(4,5)6/h24,32-41H,23,25-31H2,1-22H3/t32-,33-,34+,35+,36+,37+,38-,39-,40-,41+,45+/m1/s1.
What are the key properties of [(2R,3R,5S,7R,8R,9S)-7-[tert-butyl(dimethyl)silyl]oxy-2-[(1S)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate has a molecular weight of 969.54 g/mol, XLogP of 11.76, 22 rotatable bonds, 0 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)-1-methoxy-2-[(4S,5S,6R)-2,2,5-trimethyl-6-[(2R)-1-trimethylsilyloxypropan-2-yl]-1,3-dioxan-4-yl]ethyl]-4,4,8-trimethyl-9-(2-oxoethyl)-1,10-dioxaspiro[4.5]decan-3-yl] bis(2-trimethylsilylethyl) phosphate is sourced from PubChem (CID 11040336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).