2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde

C32H66O6Si3 — CID 57044160

IUPAC2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC=O)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C32H66O6Si3/c1-12-39(13-2,14-3)36-26(11)25(10)30-29(35-30)23-27-24-34-28(21-22-33)32(38-41(18-7,19-8)20-9)31(27)37-40(15-4,16-5)17-6/h22,25-32H,12-21,23-24H2,1-11H3/t25-,26+,27+,28+,29+,30+,31-,32-/m1/s1
InChIKeyMENCFJAVQJOEBU-RAYNAZSSSA-N
MW631.13 g/mol
LogP8.58
Rot. Bonds21

About 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde

2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde (PubChem CID 57044160) has the molecular formula C32H66O6Si3 and a molecular weight of 631.13 g/mol. Its IUPAC name is 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde
PubChem CID57044160
Molecular FormulaC32H66O6Si3
Molecular Weight631.13 g/mol
Exact Mass630.42
IUPAC Name2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde
SMILESCC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC=O)[C@H]1O[Si](CC)(CC)CC
InChIInChI=1S/C32H66O6Si3/c1-12-39(13-2,14-3)36-26(11)25(10)30-29(35-30)23-27-24-34-28(21-22-33)32(38-41(18-7,19-8)20-9)31(27)37-40(15-4,16-5)17-6/h22,25-32H,12-21,23-24H2,1-11H3/t25-,26+,27+,28+,29+,30+,31-,32-/m1/s1
InChIKeyMENCFJAVQJOEBU-RAYNAZSSSA-N
XLogP8.58
TPSA66.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.13
LogP ≤ 58.58
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'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde (CID 57044160) is 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde is CC[Si](CC)(CC)O[C@@H]1[C@@H](C[C@@H]2O[C@H]2[C@H](C)[C@H](C)O[Si](CC)(CC)CC)CO[C@@H](CC=O)[C@H]1O[Si](CC)(CC)CC.
What is the InChIKey of 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde?
The InChIKey is MENCFJAVQJOEBU-RAYNAZSSSA-N. The full InChI is InChI=1S/C32H66O6Si3/c1-12-39(13-2,14-3)36-26(11)25(10)30-29(35-30)23-27-24-34-28(21-22-33)32(38-41(18-7,19-8)20-9)31(27)37-40(15-4,16-5)17-6/h22,25-32H,12-21,23-24H2,1-11H3/t25-,26+,27+,28+,29+,30+,31-,32-/m1/s1.
What are the key properties of 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde?
2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde has a molecular weight of 631.13 g/mol, XLogP of 8.58, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R,4R,5S)-3,4-bis(triethylsilyloxy)-5-[[(2S,3S)-3-[(2S,3S)-3-triethylsilyloxybutan-2-yl]oxiran-2-yl]methyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 57044160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).