tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate

C31H52O6Si — CID 134843483

IUPACtert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C31H52O6Si/c1-23(21-34-22-24-14-16-25(33-8)17-15-24)18-27-20-28(37-38(9,10)31(5,6)7)19-26(35-27)12-11-13-29(32)36-30(2,3)4/h11,13-17,23,26-28H,12,18-22H2,1-10H3/b13-11+/t23-,26+,27-,28-/m1/s1
InChIKeyPQIDAFMRDSANEG-YPPMBQMQSA-N
MW548.84 g/mol
LogP7.46
Rot. Bonds12

About tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate

tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate (PubChem CID 134843483) has the molecular formula C31H52O6Si and a molecular weight of 548.84 g/mol. Its IUPAC name is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
PubChem CID134843483
Molecular FormulaC31H52O6Si
Molecular Weight548.84 g/mol
Exact Mass548.35
IUPAC Nametert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
SMILESCOc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1
InChIInChI=1S/C31H52O6Si/c1-23(21-34-22-24-14-16-25(33-8)17-15-24)18-27-20-28(37-38(9,10)31(5,6)7)19-26(35-27)12-11-13-29(32)36-30(2,3)4/h11,13-17,23,26-28H,12,18-22H2,1-10H3/b13-11+/t23-,26+,27-,28-/m1/s1
InChIKeyPQIDAFMRDSANEG-YPPMBQMQSA-N
XLogP7.46
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.84
LogP ≤ 57.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-4-[(2S,4R,6R)-4-hydroxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate
CID 134843264
methyl (Z)-4-[(2S,6R)-2-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]-3,6-dihydro-2H-pyran-6-yl]but-2-enoate
CID 11003283
methyl (E)-4-[(2S,4R)-6-methoxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]but-2-enoate
CID 11393976
(4S,7E,10R)-4-[tert-butyl(dimethyl)silyl]oxy-11-[(4-methoxyphenyl)methoxy]-10-methylundeca-1,7-dien-6-one
CID 134843160
methyl (E,5R)-6-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]hex-2-enoate
CID 11234824
2-[(2R,4S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-2-methylbut-3-enyl]oxan-2-yl]acetaldehyde
CID 102134604
(2R,6R)-2,6-bis[[tert-butyl(dimethyl)silyl]oxy]-1,7-bis[(4-methoxyphenyl)methoxy]heptan-4-one
CID 11273742
(4R)-1-[tert-butyl(dimethyl)silyl]-5-[(4-methoxyphenyl)methoxy]-4-methylpent-1-yn-3-one
CID 24787730
(3S,4R)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(4-methoxyphenyl)methoxy]-4-methylpentanal
CID 134972578
(E,2S,3R,6R)-1-[tert-butyl(dimethyl)silyl]oxy-7-[(4-methoxyphenyl)methoxy]-2,4,6-trimethylhept-4-en-3-ol
CID 14526006
ethyl (Z,5R,7R,8R)-5-[tert-butyl(dimethyl)silyl]oxy-7,8-bis(methoxymethoxy)-9-[(4-methoxyphenyl)methoxy]non-2-enoate
CID 45101568
tert-butyl-[(1R)-2-[(4-methoxyphenyl)methoxy]-1-[(2R)-oxiran-2-yl]ethoxy]-dimethylsilane
CID 11393604

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The IUPAC name of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate (CID 134843483) is tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate.
What is the SMILES notation for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The canonical SMILES for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate is COc1ccc(COC[C@H](C)C[C@@H]2C[C@H](O[Si](C)(C)C(C)(C)C)C[C@H](C/C=C/C(=O)OC(C)(C)C)O2)cc1.
What is the InChIKey of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
The InChIKey is PQIDAFMRDSANEG-YPPMBQMQSA-N. The full InChI is InChI=1S/C31H52O6Si/c1-23(21-34-22-24-14-16-25(33-8)17-15-24)18-27-20-28(37-38(9,10)31(5,6)7)19-26(35-27)12-11-13-29(32)36-30(2,3)4/h11,13-17,23,26-28H,12,18-22H2,1-10H3/b13-11+/t23-,26+,27-,28-/m1/s1.
What are the key properties of tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate?
tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate has a molecular weight of 548.84 g/mol, XLogP of 7.46, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-4-[(2S,4R,6R)-4-[tert-butyl(dimethyl)silyl]oxy-6-[(2R)-3-[(4-methoxyphenyl)methoxy]-2-methylpropyl]oxan-2-yl]but-2-enoate is sourced from PubChem (CID 134843483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).