tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate

C29H40O8Si — CID 11180313

IUPACtert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate
SMILESCOCOCCC(=O)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H40O8Si/c1-28(2,3)37-27(32)26(31)24(36-25(30)18-19-34-21-33-7)20-35-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3/t24-/m1/s1
InChIKeyMESRIDDYKFZTDL-XMMPIXPASA-N
MW544.72 g/mol
LogP3.40
Rot. Bonds13

About tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate

tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate (PubChem CID 11180313) has the molecular formula C29H40O8Si and a molecular weight of 544.72 g/mol. Its IUPAC name is tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate
PubChem CID11180313
Molecular FormulaC29H40O8Si
Molecular Weight544.72 g/mol
Exact Mass544.25
IUPAC Nametert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate
SMILESCOCOCCC(=O)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C(=O)OC(C)(C)C
InChIInChI=1S/C29H40O8Si/c1-28(2,3)37-27(32)26(31)24(36-25(30)18-19-34-21-33-7)20-35-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3/t24-/m1/s1
InChIKeyMESRIDDYKFZTDL-XMMPIXPASA-N
XLogP3.40
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.72
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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

2-[tert-butyl(diphenyl)silyl]oxy-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]ethanone
CID 11350058
(3AR,6R,6aR)-6-(((tert-butyldiphenylsilyl)oxy)methyl)-2,2-dimethyldihydrofuro[3,4-d][1,3]dioxol-4(3aH)-one
CID 10862839
(4S,5S)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 23635811
[(3S)-3-[tert-butyl(diphenyl)silyl]oxy-4-(2-methoxyethoxymethoxy)-4-methylpentyl] acetate
CID 357861
(2R,5R,6S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-5,6-dimethoxyoxan-3-one
CID 141553437
d-Ribonic acid, 5-O-[(1,1-dimethylethyl)diphenylsilyl]-2,3-O-(1-methylethylidene)-, gamma-lactone
CID 617893
Tert-butyl 4-[tert-butyl(diphenyl)silyl]oxy-2-hydroxybutanoate
CID 59850512
(4S,5R)-5-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10069473
[(2R,3S)-2-acetyloxy-3-[tert-butyl(diphenyl)silyl]oxy-3-methyl-4-oxohex-5-enyl] acetate
CID 10073990
(2S,3R)-4-[tert-butyl(diphenyl)silyl]oxy-2,3-bis(methoxymethoxy)butanal
CID 11374252
(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]oxirane-2-carboxylic acid
CID 13429752
(4R,6S)-6-[[tert-butyl(diphenyl)silyl]oxymethyl]-2,2-dimethyl-1,3-dioxane-4-carbaldehyde
CID 15923816

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate?
The IUPAC name of tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate (CID 11180313) is tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate.
What is the SMILES notation for tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate?
The canonical SMILES for tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate is COCOCCC(=O)O[C@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C(=O)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate?
The InChIKey is MESRIDDYKFZTDL-XMMPIXPASA-N. The full InChI is InChI=1S/C29H40O8Si/c1-28(2,3)37-27(32)26(31)24(36-25(30)18-19-34-21-33-7)20-35-38(29(4,5)6,22-14-10-8-11-15-22)23-16-12-9-13-17-23/h8-17,24H,18-21H2,1-7H3/t24-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate?
tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate has a molecular weight of 544.72 g/mol, XLogP of 3.40, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[tert-butyl(diphenyl)silyl]oxy-3-[3-(methoxymethoxy)propanoyloxy]-2-oxobutanoate is sourced from PubChem (CID 11180313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).