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

C31H48O4Si2 — CID 102489108

IUPAC2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CC=O)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C31H48O4Si2/c1-30(2,3)36(7,8)35-27-23-25(19-21-32)34-26(24-27)20-22-33-37(31(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,21,25-27H,19-20,22-24H2,1-8H3/t25-,26-,27+/m0/s1
InChIKeyOYPQPMZRMMTTFI-GMQQYTKMSA-N
MW540.89 g/mol
LogP6.48
Rot. Bonds10

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

2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde (PubChem CID 102489108) has the molecular formula C31H48O4Si2 and a molecular weight of 540.89 g/mol. Its IUPAC name is 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde.

Molecular Properties

Compound Name2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde
PubChem CID102489108
Molecular FormulaC31H48O4Si2
Molecular Weight540.89 g/mol
Exact Mass540.31
IUPAC Name2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde
SMILESCC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CC=O)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1
InChIInChI=1S/C31H48O4Si2/c1-30(2,3)36(7,8)35-27-23-25(19-21-32)34-26(24-27)20-22-33-37(31(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,21,25-27H,19-20,22-24H2,1-8H3/t25-,26-,27+/m0/s1
InChIKeyOYPQPMZRMMTTFI-GMQQYTKMSA-N
XLogP6.48
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.89
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde?
The IUPAC name of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde (CID 102489108) is 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde.
What is the SMILES notation for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde?
The canonical SMILES for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde is CC(C)(C)[Si](C)(C)O[C@@H]1C[C@H](CC=O)O[C@@H](CCO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)C1.
What is the InChIKey of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde?
The InChIKey is OYPQPMZRMMTTFI-GMQQYTKMSA-N. The full InChI is InChI=1S/C31H48O4Si2/c1-30(2,3)36(7,8)35-27-23-25(19-21-32)34-26(24-27)20-22-33-37(31(4,5)6,28-15-11-9-12-16-28)29-17-13-10-14-18-29/h9-18,21,25-27H,19-20,22-24H2,1-8H3/t25-,26-,27+/m0/s1.
What are the key properties of 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde?
2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde has a molecular weight of 540.89 g/mol, XLogP of 6.48, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,4S,6S)-4-[tert-butyl(dimethyl)silyl]oxy-6-[2-[tert-butyl(diphenyl)silyl]oxyethyl]oxan-2-yl]acetaldehyde is sourced from PubChem (CID 102489108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).