(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde

C34H50O3Si — CID 11156894

IUPAC(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde
SMILESCCCCCCCCC/C=C\C[C@H]1O[C@@H](C=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-32-33(27-26-29(28-35)36-32)37-38(34(2,3)4,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h13-24,28-29,32-33H,5-12,25-27H2,1-4H3/b20-13-/t29-,32-,33-/m1/s1
InChIKeySRYAXQDKGMZUEC-KPOQHPOPSA-N
MW534.86 g/mol
LogP7.77
Rot. Bonds15

About (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde

(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde (PubChem CID 11156894) has the molecular formula C34H50O3Si and a molecular weight of 534.86 g/mol. Its IUPAC name is (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde
PubChem CID11156894
Molecular FormulaC34H50O3Si
Molecular Weight534.86 g/mol
Exact Mass534.35
IUPAC Name(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde
SMILESCCCCCCCCC/C=C\C[C@H]1O[C@@H](C=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C34H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-32-33(27-26-29(28-35)36-32)37-38(34(2,3)4,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h13-24,28-29,32-33H,5-12,25-27H2,1-4H3/b20-13-/t29-,32-,33-/m1/s1
InChIKeySRYAXQDKGMZUEC-KPOQHPOPSA-N
XLogP7.77
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.86
LogP ≤ 57.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde?
The IUPAC name of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde (CID 11156894) is (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde.
What is the SMILES notation for (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde?
The canonical SMILES for (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde is CCCCCCCCC/C=C\C[C@H]1O[C@@H](C=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C.
What is the InChIKey of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde?
The InChIKey is SRYAXQDKGMZUEC-KPOQHPOPSA-N. The full InChI is InChI=1S/C34H50O3Si/c1-5-6-7-8-9-10-11-12-13-20-25-32-33(27-26-29(28-35)36-32)37-38(34(2,3)4,30-21-16-14-17-22-30)31-23-18-15-19-24-31/h13-24,28-29,32-33H,5-12,25-27H2,1-4H3/b20-13-/t29-,32-,33-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde?
(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde has a molecular weight of 534.86 g/mol, XLogP of 7.77, 15 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-dodec-2-enyl]oxane-2-carbaldehyde is sourced from PubChem (CID 11156894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).