tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane

C21H34O3Si — CID 15814219

IUPACtert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-10-16(2)20(17(3)24-25(8,9)21(4,5)6)23-15-18-11-13-19(22-7)14-12-18/h1,11-14,16-17,20H,15H2,2-9H3/t16-,17-,20-/m0/s1
InChIKeyISDFYFGKMZDVCQ-ZWOKBUDYSA-N
MW362.59 g/mol
LogP5.26
Rot. Bonds8

About tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane

tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane (PubChem CID 15814219) has the molecular formula C21H34O3Si and a molecular weight of 362.59 g/mol. Its IUPAC name is tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
PubChem CID15814219
Molecular FormulaC21H34O3Si
Molecular Weight362.59 g/mol
Exact Mass362.23
IUPAC Nametert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane
SMILESC#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C21H34O3Si/c1-10-16(2)20(17(3)24-25(8,9)21(4,5)6)23-15-18-11-13-19(22-7)14-12-18/h1,11-14,16-17,20H,15H2,2-9H3/t16-,17-,20-/m0/s1
InChIKeyISDFYFGKMZDVCQ-ZWOKBUDYSA-N
XLogP5.26
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.59
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3S,4R)-3-amino-2-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]pentanenitrile
CID 102094659
tert-butyl-[(3S)-5-[(4-methoxyphenyl)methoxy]pent-1-yn-3-yl]oxy-dimethylsilane
CID 59913497
(3S,4S,5R,7S)-3,4-bis[[tert-butyl(dimethyl)silyl]oxy]-7-[(4-methoxyphenyl)methoxy]-5-methyloctan-2-ol
CID 71469752
(2R,3R,4R,5R,6S)-5-[tert-butyl(dimethyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloctanal
CID 59015200
tert-butyl-[(3R,5S,6S)-3-[(4-methoxyphenyl)methoxy]-6-methyldec-9-yn-5-yl]oxy-dimethylsilane
CID 25228674
(2S,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-2-[(4-methoxyphenyl)methoxymethyl]-3-methylhex-5-yn-1-ol
CID 132530227
tert-butyl-[(2R,3S,4S,5R)-1-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-2,4-dimethylheptan-3-yl]oxy-dimethylsilane
CID 16754070
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylhex-5-enoxy]-dimethylsilane
CID 67148866
(E,2R,3R,6S,7S)-3-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethyloct-4-enal
CID 11750897
(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-4-methylpentan-2-ol
CID 56647550
(2R,3R,4R)-5-[tert-butyl(dimethyl)silyl]oxy-1,3,4-tris[(4-methoxyphenyl)methoxy]pentan-2-amine
CID 11828294
(3R,4R,5R)-6-[tert-butyl(dimethyl)silyl]oxy-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhexan-2-one
CID 52920734

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane (CID 15814219) is tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane is C#C[C@H](C)[C@H](OCc1ccc(OC)cc1)[C@H](C)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane?
The InChIKey is ISDFYFGKMZDVCQ-ZWOKBUDYSA-N. The full InChI is InChI=1S/C21H34O3Si/c1-10-16(2)20(17(3)24-25(8,9)21(4,5)6)23-15-18-11-13-19(22-7)14-12-18/h1,11-14,16-17,20H,15H2,2-9H3/t16-,17-,20-/m0/s1.
What are the key properties of tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane?
tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane has a molecular weight of 362.59 g/mol, XLogP of 5.26, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3S,4S)-3-[(4-methoxyphenyl)methoxy]-4-methylhex-5-yn-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 15814219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).