(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde

C35H72O4Si2 — CID 11700049

IUPAC(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C35H72O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(38-40(8,9)34(2,3)4)31-28-32(33(29-36)37-31)39-41(10,11)35(5,6)7/h29-33H,12-28H2,1-11H3/t30-,31-,32+,33+/m0/s1
InChIKeyWJCLPGBLCLQERT-UYEZAFAQSA-N
MW613.13 g/mol
LogP11.39
Rot. Bonds22

About (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde

(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde (PubChem CID 11700049) has the molecular formula C35H72O4Si2 and a molecular weight of 613.13 g/mol. Its IUPAC name is (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde.

Molecular Properties

Compound Name(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde
PubChem CID11700049
Molecular FormulaC35H72O4Si2
Molecular Weight613.13 g/mol
Exact Mass612.50
IUPAC Name(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde
SMILESCCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1
InChIInChI=1S/C35H72O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(38-40(8,9)34(2,3)4)31-28-32(33(29-36)37-31)39-41(10,11)35(5,6)7/h29-33H,12-28H2,1-11H3/t30-,31-,32+,33+/m0/s1
InChIKeyWJCLPGBLCLQERT-UYEZAFAQSA-N
XLogP11.39
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.13
LogP ≤ 511.39
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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Frequently Asked Questions

What is the IUPAC name of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde?
The IUPAC name of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde (CID 11700049) is (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde.
What is the SMILES notation for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde?
The canonical SMILES for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde is CCCCCCCCCCCCCCCCC[C@H](O[Si](C)(C)C(C)(C)C)[C@@H]1C[C@@H](O[Si](C)(C)C(C)(C)C)[C@@H](C=O)O1.
What is the InChIKey of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde?
The InChIKey is WJCLPGBLCLQERT-UYEZAFAQSA-N. The full InChI is InChI=1S/C35H72O4Si2/c1-12-13-14-15-16-17-18-19-20-21-22-23-24-25-26-27-30(38-40(8,9)34(2,3)4)31-28-32(33(29-36)37-31)39-41(10,11)35(5,6)7/h29-33H,12-28H2,1-11H3/t30-,31-,32+,33+/m0/s1.
What are the key properties of (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde?
(2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde has a molecular weight of 613.13 g/mol, XLogP of 11.39, 22 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,5S)-3-[tert-butyl(dimethyl)silyl]oxy-5-[(1S)-1-[tert-butyl(dimethyl)silyl]oxyoctadecyl]oxolane-2-carbaldehyde is sourced from PubChem (CID 11700049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).