tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane

C17H35IO4Si — CID 46188285

IUPACtert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)I)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35IO4Si/c1-13(10-14(2)18)16(21-12-20-7)15(11-19-6)22-23(8,9)17(3,4)5/h10,13,15-16H,11-12H2,1-9H3/b14-10+/t13-,15+,16+/m1/s1
InChIKeyJBKBVBQIZJERBK-QUQBVAGWSA-N
MW458.45 g/mol
LogP4.99
Rot. Bonds10

About tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane

tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane (PubChem CID 46188285) has the molecular formula C17H35IO4Si and a molecular weight of 458.45 g/mol. Its IUPAC name is tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane
PubChem CID46188285
Molecular FormulaC17H35IO4Si
Molecular Weight458.45 g/mol
Exact Mass458.13
IUPAC Nametert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane
SMILESCOCO[C@@H]([C@H](C)/C=C(\C)I)[C@H](COC)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C17H35IO4Si/c1-13(10-14(2)18)16(21-12-20-7)15(11-19-6)22-23(8,9)17(3,4)5/h10,13,15-16H,11-12H2,1-9H3/b14-10+/t13-,15+,16+/m1/s1
InChIKeyJBKBVBQIZJERBK-QUQBVAGWSA-N
XLogP4.99
TPSA36.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.45
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

tert-butyl-[(Z,2S,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane
CID 46934166
tert-butyl-[(Z,2S,3R,4S)-3-(methoxymethoxy)-2,4-dimethyl-6-trimethylsilylhept-5-enoxy]-dimethylsilane
CID 154718521
tert-butyl-[(Z,2S,3R)-6-[(4R,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
CID 58304613
tert-butyl-[(Z)-6-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
CID 58304693
tert-butyl-[(Z)-1-[(4S,5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3,5-dimethylhex-2-enoxy]-dimethylsilane
CID 58304886
tert-butyl-[(Z,3R,4S)-6-iodo-3-(methoxymethoxy)-2,4-dimethylhept-5-enoxy]-dimethylsilane
CID 58346375
tert-butyl-[(Z,3R)-6-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
CID 89721446
tert-butyl-[(Z,2S,3R)-6-[5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
CID 89721673
tert-butyl-[(Z,2S,3R)-6-[(5S)-5-(2-iodoethyl)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methylhept-4-en-2-yl]oxy-dimethylsilane
CID 89902066
tert-butyl-[(2R,3R)-3-(1-ethoxy-2-iodoethoxy)-2-methylhex-5-enoxy]-dimethylsilane
CID 11123100
tert-butyl-[(Z,2S,9S,10S)-10-[tert-butyl(dimethyl)silyl]oxy-9-(2-methoxyethoxymethoxy)-2-methylundec-6-enoxy]-dimethylsilane
CID 11555574
tert-butyl-[(E,2R,3R,4S)-7-iodo-3-methoxy-4,6-dimethylhept-5-en-2-yl]oxy-dimethylsilane
CID 50993097

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane (CID 46188285) is tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane is COCO[C@@H]([C@H](C)/C=C(\C)I)[C@H](COC)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane?
The InChIKey is JBKBVBQIZJERBK-QUQBVAGWSA-N. The full InChI is InChI=1S/C17H35IO4Si/c1-13(10-14(2)18)16(21-12-20-7)15(11-19-6)22-23(8,9)17(3,4)5/h10,13,15-16H,11-12H2,1-9H3/b14-10+/t13-,15+,16+/m1/s1.
What are the key properties of tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane?
tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane has a molecular weight of 458.45 g/mol, XLogP of 4.99, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(E,2S,3S,4R)-6-iodo-1-methoxy-3-(methoxymethoxy)-4-methylhept-5-en-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 46188285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).