[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate

C31H38O6Si — CID 140825986

IUPAC[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate
SMILESCC(C)(C)[Si](OC[C@@H](COC=O)[C@H](COC=O)COCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O6Si/c1-31(2,3)38(29-15-9-5-10-16-29,30-17-11-6-12-18-30)37-23-28(22-36-25-33)27(21-35-24-32)20-34-19-26-13-7-4-8-14-26/h4-18,24-25,27-28H,19-23H2,1-3H3/t27-,28+/m0/s1
InChIKeyKDFYWHGLJRZOBH-WUFINQPMSA-N
MW534.73 g/mol
LogP4.36
Rot. Bonds16

About [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate

[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate (PubChem CID 140825986) has the molecular formula C31H38O6Si and a molecular weight of 534.73 g/mol. Its IUPAC name is [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate.

Molecular Properties

Compound Name[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate
PubChem CID140825986
Molecular FormulaC31H38O6Si
Molecular Weight534.73 g/mol
Exact Mass534.24
IUPAC Name[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate
SMILESCC(C)(C)[Si](OC[C@@H](COC=O)[C@H](COC=O)COCc1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H38O6Si/c1-31(2,3)38(29-15-9-5-10-16-29,30-17-11-6-12-18-30)37-23-28(22-36-25-33)27(21-35-24-32)20-34-19-26-13-7-4-8-14-26/h4-18,24-25,27-28H,19-23H2,1-3H3/t27-,28+/m0/s1
InChIKeyKDFYWHGLJRZOBH-WUFINQPMSA-N
XLogP4.36
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.73
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[tert-butyl(diphenyl)silyl]oxymethyl]-3-phenylmethoxypropanal
CID 11201317
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-phenylmethoxypropanal
CID 101456152
tert-butyl (2R,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-methyl-4-(phenylmethoxymethoxy)butanoate
CID 100990271
(2S,3R)-1-[tert-butyl(diphenyl)silyl]oxy-3-fluoro-4-phenylmethoxybutan-2-ol
CID 140879334
(2S,3R,4S)-5-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethyl-3-phenylmethoxypentanal
CID 14394625
1-[tert-butyl(diphenyl)silyl]oxy-5-phenylmethoxypentan-2-ol
CID 11762130
(2S,3S)-5-[tert-butyl(diphenyl)silyl]oxy-1-phenylmethoxypentane-2,3-diol
CID 11784542
tert-butyl-[(2S,5S)-2,5-dimethyl-6-phenylhexoxy]-diphenylsilane
CID 134925581
2-bromo-3-[tert-butyl(diphenyl)silyl]oxypropanal
CID 101084153
(2S)-3-[tert-butyl(diphenyl)silyl]oxy-2-hydroxypropanal
CID 11348036
(E,2S,6R,7R,8S)-1-[tert-butyl(diphenyl)silyl]oxy-2,4,6,8-tetramethyl-9-phenylmethoxynon-4-ene-3,7-diol
CID 135008819
tert-butyl-[(2S,3S,4R,5S,6S)-2-methoxy-4,6-dimethyl-3,5,7-tris(phenylmethoxy)heptoxy]-diphenylsilane
CID 11556737

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate?
The IUPAC name of [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate (CID 140825986) is [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate.
What is the SMILES notation for [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate?
The canonical SMILES for [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate is CC(C)(C)[Si](OC[C@@H](COC=O)[C@H](COC=O)COCc1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate?
The InChIKey is KDFYWHGLJRZOBH-WUFINQPMSA-N. The full InChI is InChI=1S/C31H38O6Si/c1-31(2,3)38(29-15-9-5-10-16-29,30-17-11-6-12-18-30)37-23-28(22-36-25-33)27(21-35-24-32)20-34-19-26-13-7-4-8-14-26/h4-18,24-25,27-28H,19-23H2,1-3H3/t27-,28+/m0/s1.
What are the key properties of [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate?
[(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate has a molecular weight of 534.73 g/mol, XLogP of 4.36, 16 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-formyloxy-2-(phenylmethoxymethyl)butyl] formate is sourced from PubChem (CID 140825986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).