tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane

C44H89IO9Si3 — CID 11263168

IUPACtert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2C[C@H](OC)[C@H](CC/C=C(\C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H89IO9Si3/c1-30(45)25-24-26-34(53-56(20,21)41(7,8)9)36(47-16)28-37-39(51-43(13,14)49-37)44(48-17)32(3)38(54-57(22,23)42(10,11)12)31(2)35(50-44)27-33(29-46-15)52-55(18,19)40(4,5)6/h25,31-39H,24,26-29H2,1-23H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1
InChIKeyZYJVTTBNOVEEOY-JGPBLLRDSA-N
MW973.35 g/mol
LogP12.25
Rot. Bonds19

About tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane (PubChem CID 11263168) has the molecular formula C44H89IO9Si3 and a molecular weight of 973.35 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane
PubChem CID11263168
Molecular FormulaC44H89IO9Si3
Molecular Weight973.35 g/mol
Exact Mass972.49
IUPAC Nametert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane
SMILESCOC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2C[C@H](OC)[C@H](CC/C=C(\C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C44H89IO9Si3/c1-30(45)25-24-26-34(53-56(20,21)41(7,8)9)36(47-16)28-37-39(51-43(13,14)49-37)44(48-17)32(3)38(54-57(22,23)42(10,11)12)31(2)35(50-44)27-33(29-46-15)52-55(18,19)40(4,5)6/h25,31-39H,24,26-29H2,1-23H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1
InChIKeyZYJVTTBNOVEEOY-JGPBLLRDSA-N
XLogP12.25
TPSA83.07 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500973.35
LogP ≤ 512.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane (CID 11263168) is tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane is COC[C@@H](C[C@H]1O[C@@](OC)([C@@H]2OC(C)(C)O[C@H]2C[C@H](OC)[C@H](CC/C=C(\C)I)O[Si](C)(C)C(C)(C)C)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane?
The InChIKey is ZYJVTTBNOVEEOY-JGPBLLRDSA-N. The full InChI is InChI=1S/C44H89IO9Si3/c1-30(45)25-24-26-34(53-56(20,21)41(7,8)9)36(47-16)28-37-39(51-43(13,14)49-37)44(48-17)32(3)38(54-57(22,23)42(10,11)12)31(2)35(50-44)27-33(29-46-15)52-55(18,19)40(4,5)6/h25,31-39H,24,26-29H2,1-23H3/b30-25+/t31-,32+,33+,34-,35+,36-,37-,38-,39+,44+/m0/s1.
What are the key properties of tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane has a molecular weight of 973.35 g/mol, XLogP of 12.25, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[(2R,3S,4S,5R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(4R,5S)-5-[(E,2S,3S)-3-[tert-butyl(dimethyl)silyl]oxy-7-iodo-2-methoxyoct-6-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-methoxy-3,5-dimethyloxan-2-yl]-3-methoxypropan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 11263168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).