(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal

C22H44O5Si2 — CID 11282224

IUPAC(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal
SMILESCC[Si](CC)(CC)O[C@H](C=O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H44O5Si2/c1-11-29(12-2,13-3)26-18(15-23)14-19-16(4)20(17(5)21(24)25-19)27-28(9,10)22(6,7)8/h15-20H,11-14H2,1-10H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyRGXAIUIDHJCELF-WPVAHCMFSA-N
MW444.76 g/mol
LogP5.55
Rot. Bonds10

About (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal

(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal (PubChem CID 11282224) has the molecular formula C22H44O5Si2 and a molecular weight of 444.76 g/mol. Its IUPAC name is (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal.

Molecular Properties

Compound Name(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal
PubChem CID11282224
Molecular FormulaC22H44O5Si2
Molecular Weight444.76 g/mol
Exact Mass444.27
IUPAC Name(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal
SMILESCC[Si](CC)(CC)O[C@H](C=O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C
InChIInChI=1S/C22H44O5Si2/c1-11-29(12-2,13-3)26-18(15-23)14-19-16(4)20(17(5)21(24)25-19)27-28(9,10)22(6,7)8/h15-20H,11-14H2,1-10H3/t16-,17+,18-,19-,20-/m0/s1
InChIKeyRGXAIUIDHJCELF-WPVAHCMFSA-N
XLogP5.55
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.76
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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(dimethyl)silyl]oxy-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]propanal
CID 10950338
(3R^*^,4S^*^)-3-Hexyl-3-(trimethylsilyl)-4-[(S^*^)-2'-(tert-butyl-dimethylsiloxy)-2'-cyclohexylethyl]-2-oxetanone
CID 10504502
[(3R,4S,5R)-5-[tert-butyl(dimethyl)silyl]oxy-3-methoxy-4-methyl-7-oxoheptyl] 2,2-dimethylpropanoate
CID 10620340
(4R,6R)-6-[1-[tert-butyl(dimethyl)silyl]oxy-2-methylpropan-2-yl]-4-tri(propan-2-yl)silyloxyoxan-2-one
CID 11236491
methyl 2-[(2S,4S,5S,6R)-4,5-bis[[tert-butyl(dimethyl)silyl]oxy]-6-formyloxan-2-yl]acetate
CID 11316799
methyl 2-[(2S,4S,5S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-6-[(2S,3S)-3-methoxy-4-oxobutan-2-yl]-5-methyloxan-2-yl]acetate
CID 11362502
methyl 2-[(2R,3R,4R,6R)-3-methyl-6-(2-oxoethyl)-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetate
CID 11395069
methyl 2-[(2S,4S,5S,6R)-4-[tert-butyl(dimethyl)silyl]oxy-2-methoxy-5-methyl-6-[(2S)-1-oxopropan-2-yl]oxan-2-yl]acetate
CID 24879906
2-[(2S,3S,4S,5R)-3,5-dimethyl-6-oxo-4-tri(propan-2-yl)silyloxyoxan-2-yl]acetaldehyde
CID 42600667
(3R,4S,5S,6S)-6-[(2S,4R,5R,6R,7R)-4,6-dimethyl-3-oxo-7-triethylsilyloxy-5-trimethylsilyloxyoctan-2-yl]-4-hydroxy-3,5-dimethyloxan-2-one
CID 132553530
methyl (2S,3R,4S,5R,6S)-3-methoxy-2,4,6-trimethyl-7-oxo-5-triethylsilyloxyheptanoate
CID 134879224
(2R,3R,4R,5R,6R)-6-[(2S,3S,6S)-6-methoxy-3-methyloxan-2-yl]-2,4-dimethyl-3,5-bis(triethylsilyloxy)heptanal
CID 134953250

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal?
The IUPAC name of (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal (CID 11282224) is (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal.
What is the SMILES notation for (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal?
The canonical SMILES for (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal is CC[Si](CC)(CC)O[C@H](C=O)C[C@@H]1OC(=O)[C@H](C)[C@@H](O[Si](C)(C)C(C)(C)C)[C@H]1C.
What is the InChIKey of (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal?
The InChIKey is RGXAIUIDHJCELF-WPVAHCMFSA-N. The full InChI is InChI=1S/C22H44O5Si2/c1-11-29(12-2,13-3)26-18(15-23)14-19-16(4)20(17(5)21(24)25-19)27-28(9,10)22(6,7)8/h15-20H,11-14H2,1-10H3/t16-,17+,18-,19-,20-/m0/s1.
What are the key properties of (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal?
(2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal has a molecular weight of 444.76 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[(2S,3S,4S,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3,5-dimethyl-6-oxooxan-2-yl]-2-triethylsilyloxypropanal is sourced from PubChem (CID 11282224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).