2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde

C34H44O4Si — CID 134839373

IUPAC2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@@H]1CCC[C@H](CC=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O4Si/c1-34(2,3)39(32-18-9-5-10-19-32,33-20-11-6-12-21-33)38-31(23-25-36-27-28-14-7-4-8-15-28)26-30-17-13-16-29(37-30)22-24-35/h4-12,14-15,18-21,24,29-31H,13,16-17,22-23,25-27H2,1-3H3/t29-,30+,31+/m1/s1
InChIKeyNMCPWAWLXPGWQI-AYQJTBPPSA-N
MW544.81 g/mol
LogP6.46
Rot. Bonds13

About 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde

2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde (PubChem CID 134839373) has the molecular formula C34H44O4Si and a molecular weight of 544.81 g/mol. Its IUPAC name is 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde
PubChem CID134839373
Molecular FormulaC34H44O4Si
Molecular Weight544.81 g/mol
Exact Mass544.30
IUPAC Name2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@@H]1CCC[C@H](CC=O)O1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C34H44O4Si/c1-34(2,3)39(32-18-9-5-10-19-32,33-20-11-6-12-21-33)38-31(23-25-36-27-28-14-7-4-8-15-28)26-30-17-13-16-29(37-30)22-24-35/h4-12,14-15,18-21,24,29-31H,13,16-17,22-23,25-27H2,1-3H3/t29-,30+,31+/m1/s1
InChIKeyNMCPWAWLXPGWQI-AYQJTBPPSA-N
XLogP6.46
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.81
LogP ≤ 56.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (3R)-4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-hydroxybutanoate
CID 11342644
(3R)-3-[tert-butyl(diphenyl)silyl]oxy-5-oxo-5-phenylmethoxypentanoic acid
CID 134943635
(2,3,4,6-Tetra-O-benzyl-alpha-D-glucopyranosyl)acetaldehyde
CID 11039051
2-[(2R,3R,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]acetaldehyde
CID 14235793
(2R,3S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-2,3,6-tris(phenylmethoxy)hexanal
CID 10674193
2-[(4S,6R)-6-[(1R)-1-[tert-butyl(dimethyl)silyl]oxy-3-[(4R,6S)-2,2-dimethyl-6-(2-phenylmethoxyethyl)-1,3-dioxan-4-yl]propyl]-2,2-dimethyl-1,3-dioxan-4-yl]acetaldehyde
CID 10721932
methyl 2-[(2R,3S,4S,6S)-3-methyl-6-(2-phenylmethoxyethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 10885293
(4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-8-phenylmethoxy-6-triethylsilyloxyoctan-2-one
CID 10962064
(2S)-2-[(4S,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2R)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11080584
(2R)-2-[(4R,5R,6S)-2,2-ditert-butyl-5-methyl-6-[(2S)-1-phenylmethoxypropan-2-yl]-1,3,2-dioxasilinan-4-yl]propanal
CID 11133853
(2S,3R)-2-methyl-7-phenylmethoxy-3-triethylsilyloxyheptanal
CID 11152745
ethyl 4-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]-3-oxobutanoate
CID 11157935

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde (CID 134839373) is 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde is CC(C)(C)[Si](O[C@@H](CCOCc1ccccc1)C[C@@H]1CCC[C@H](CC=O)O1)(c1ccccc1)c1ccccc1.
What is the InChIKey of 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde?
The InChIKey is NMCPWAWLXPGWQI-AYQJTBPPSA-N. The full InChI is InChI=1S/C34H44O4Si/c1-34(2,3)39(32-18-9-5-10-19-32,33-20-11-6-12-21-33)38-31(23-25-36-27-28-14-7-4-8-15-28)26-30-17-13-16-29(37-30)22-24-35/h4-12,14-15,18-21,24,29-31H,13,16-17,22-23,25-27H2,1-3H3/t29-,30+,31+/m1/s1.
What are the key properties of 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde?
2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde has a molecular weight of 544.81 g/mol, XLogP of 6.46, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,6S)-6-[(2S)-2-[tert-butyl(diphenyl)silyl]oxy-4-phenylmethoxybutyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 134839373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).