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

C31H65IO4Si3 — CID 158328799

IUPACtert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
SMILESCCCC[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]1C
InChIInChI=1S/C31H65IO4Si3/c1-18-19-20-24-23(2)26(35-38(14,15)30(6,7)8)28(36-39(16,17)31(9,10)11)27(33-24)25(21-22-32)34-37(12,13)29(3,4)5/h21-28H,18-20H2,1-17H3/b22-21+/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyMPVRKGJRFUEDRR-HVMBRBMHSA-N
MW713.02 g/mol
LogP10.70
Rot. Bonds11

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

tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane (PubChem CID 158328799) has the molecular formula C31H65IO4Si3 and a molecular weight of 713.02 g/mol. Its IUPAC name is tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
PubChem CID158328799
Molecular FormulaC31H65IO4Si3
Molecular Weight713.02 g/mol
Exact Mass712.32
IUPAC Nametert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane
SMILESCCCC[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]1C
InChIInChI=1S/C31H65IO4Si3/c1-18-19-20-24-23(2)26(35-38(14,15)30(6,7)8)28(36-39(16,17)31(9,10)11)27(33-24)25(21-22-32)34-37(12,13)29(3,4)5/h21-28H,18-20H2,1-17H3/b22-21+/t23-,24-,25-,26-,27-,28-/m0/s1
InChIKeyMPVRKGJRFUEDRR-HVMBRBMHSA-N
XLogP10.70
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.02
LogP ≤ 510.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The IUPAC name of tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane (CID 158328799) is tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane is CCCC[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]1C.
What is the InChIKey of tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
The InChIKey is MPVRKGJRFUEDRR-HVMBRBMHSA-N. The full InChI is InChI=1S/C31H65IO4Si3/c1-18-19-20-24-23(2)26(35-38(14,15)30(6,7)8)28(36-39(16,17)31(9,10)11)27(33-24)25(21-22-32)34-37(12,13)29(3,4)5/h21-28H,18-20H2,1-17H3/b22-21+/t23-,24-,25-,26-,27-,28-/m0/s1.
What are the key properties of tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane?
tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane has a molecular weight of 713.02 g/mol, XLogP of 10.70, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,1S)-1-[(2S,3R,4S,5S,6S)-6-butyl-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-5-methyloxan-2-yl]-3-iodoprop-2-enoxy]-dimethylsilane is sourced from PubChem (CID 158328799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).