tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate

C35H48O6Si — CID 100990270

IUPACtert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
SMILESCOc1ccc(COCOC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H48O6Si/c1-27(33(36)41-34(2,3)4)29(24-39-26-38-23-28-19-21-30(37-8)22-20-28)25-40-42(35(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,27,29H,23-26H2,1-8H3/t27-,29-/m0/s1
InChIKeyAXGBWIVRWCRSHF-YTMVLYRLSA-N
MW592.85 g/mol
LogP6.36
Rot. Bonds14

About tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate

tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate (PubChem CID 100990270) has the molecular formula C35H48O6Si and a molecular weight of 592.85 g/mol. Its IUPAC name is tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
PubChem CID100990270
Molecular FormulaC35H48O6Si
Molecular Weight592.85 g/mol
Exact Mass592.32
IUPAC Nametert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate
SMILESCOc1ccc(COCOC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C35H48O6Si/c1-27(33(36)41-34(2,3)4)29(24-39-26-38-23-28-19-21-30(37-8)22-20-28)25-40-42(35(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,27,29H,23-26H2,1-8H3/t27-,29-/m0/s1
InChIKeyAXGBWIVRWCRSHF-YTMVLYRLSA-N
XLogP6.36
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.85
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
(4S)-4-[[tert-butyl(diphenyl)silyl]oxymethyl]-5-[(4-methoxyphenyl)methoxymethoxy]-2-methylpent-1-en-3-one
CID 11734175
(2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-(2-methoxyethoxymethoxy)butan-2-ol
CID 10789555
methyl (3S,4S)-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11081908
methyl (2S,3S,4S)-2-benzyl-5-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-(phenylmethoxymethoxy)pentanoate
CID 11082622
(E,2R,4R,5S,8R)-4-[[tert-butyl(dimethyl)silyl]oxymethyl]-9-[tert-butyl(diphenyl)silyl]oxy-5-hydroxy-1-[(4-methoxyphenyl)methoxy]-2,6,8-trimethylnon-6-en-3-one
CID 11251170
tert-butyl (2R,3R,4R,5R,6R)-7-[tert-butyl(diphenyl)silyl]oxy-3,5-dihydroxy-2,4,6-trimethylheptanoate
CID 10994868
(Z,4S,7R)-7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxy]non-5-en-2-one
CID 71726038
[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate
CID 140825986
(3R)-5-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-3-methylpentan-2-one
CID 11179358
(3R,4R,6S)-7-[tert-butyl(diphenyl)silyl]oxy-3-[(4-methoxyphenyl)methoxy]-4,6-dimethylheptanal
CID 23636317
[(2R,3S,5R,7S,9S,10S)-11-[tert-butyl(diphenyl)silyl]oxy-2-hydroxy-3,5,7,9-tetramethyl-10-(phenylmethoxymethoxy)undecyl] 2,2-dimethylpropanoate
CID 11468214

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate?
The IUPAC name of tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate (CID 100990270) is tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate.
What is the SMILES notation for tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate?
The canonical SMILES for tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate is COc1ccc(COCOC[C@@H](CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@H](C)C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate?
The InChIKey is AXGBWIVRWCRSHF-YTMVLYRLSA-N. The full InChI is InChI=1S/C35H48O6Si/c1-27(33(36)41-34(2,3)4)29(24-39-26-38-23-28-19-21-30(37-8)22-20-28)25-40-42(35(5,6)7,31-15-11-9-12-16-31)32-17-13-10-14-18-32/h9-22,27,29H,23-26H2,1-8H3/t27-,29-/m0/s1.
What are the key properties of tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate?
tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate has a molecular weight of 592.85 g/mol, XLogP of 6.36, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methoxyphenyl)methoxymethoxy]-2-methylbutanoate is sourced from PubChem (CID 100990270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).