[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane

C36H75IO5Si4 — CID 140867324

IUPAC[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H75IO5Si4/c1-22-23-24-27-30(40-44(16,17)34(5,6)7)32(42-46(20,21)36(11,12)13)31(41-45(18,19)35(8,9)10)29(38-27)28(25-26-37)39-43(14,15)33(2,3)4/h22,25-32H,1,23-24H2,2-21H3/b26-25+/t27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyISOHGCUXWLEJJZ-RZHKBVPQSA-N
MW827.24 g/mol
LogP12.23
Rot. Bonds13

About [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane

[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane (PubChem CID 140867324) has the molecular formula C36H75IO5Si4 and a molecular weight of 827.24 g/mol. Its IUPAC name is [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
PubChem CID140867324
Molecular FormulaC36H75IO5Si4
Molecular Weight827.24 g/mol
Exact Mass826.37
IUPAC Name[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane
SMILESC=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C36H75IO5Si4/c1-22-23-24-27-30(40-44(16,17)34(5,6)7)32(42-46(20,21)36(11,12)13)31(41-45(18,19)35(8,9)10)29(38-27)28(25-26-37)39-43(14,15)33(2,3)4/h22,25-32H,1,23-24H2,2-21H3/b26-25+/t27-,28-,29-,30-,31+,32-/m0/s1
InChIKeyISOHGCUXWLEJJZ-RZHKBVPQSA-N
XLogP12.23
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500827.24
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The IUPAC name of [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane (CID 140867324) is [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane.
What is the SMILES notation for [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The canonical SMILES for [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane is C=CCC[C@@H]1O[C@@H]([C@H](/C=C/I)O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1O[Si](C)(C)C(C)(C)C.
What is the InChIKey of [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
The InChIKey is ISOHGCUXWLEJJZ-RZHKBVPQSA-N. The full InChI is InChI=1S/C36H75IO5Si4/c1-22-23-24-27-30(40-44(16,17)34(5,6)7)32(42-46(20,21)36(11,12)13)31(41-45(18,19)35(8,9)10)29(38-27)28(25-26-37)39-43(14,15)33(2,3)4/h22,25-32H,1,23-24H2,2-21H3/b26-25+/t27-,28-,29-,30-,31+,32-/m0/s1.
What are the key properties of [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane?
[(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane has a molecular weight of 827.24 g/mol, XLogP of 12.23, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4S,5R,6S)-2-but-3-enyl-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-[(E,1S)-1-[tert-butyl(dimethyl)silyl]oxy-3-iodoprop-2-enyl]oxan-4-yl]oxy-tert-butyl-dimethylsilane is sourced from PubChem (CID 140867324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).