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

C36H54O3Si — CID 11249971

IUPAC(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde
SMILESCCCCCCCCCCC/C=C\C[C@H]1O[C@@H](C=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H54O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-34-35(29-28-31(30-37)38-34)39-40(36(2,3)4,32-23-18-16-19-24-32)33-25-20-17-21-26-33/h15-26,30-31,34-35H,5-14,27-29H2,1-4H3/b22-15-/t31-,34-,35-/m1/s1
InChIKeyYBJASPPXIYWQBV-PGXAATKKSA-N
MW562.91 g/mol
LogP8.55
Rot. Bonds17

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

(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde (PubChem CID 11249971) has the molecular formula C36H54O3Si and a molecular weight of 562.91 g/mol. Its IUPAC name is (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde.

Molecular Properties

Compound Name(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde
PubChem CID11249971
Molecular FormulaC36H54O3Si
Molecular Weight562.91 g/mol
Exact Mass562.38
IUPAC Name(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde
SMILESCCCCCCCCCCC/C=C\C[C@H]1O[C@@H](C=O)CC[C@H]1O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C
InChIInChI=1S/C36H54O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-34-35(29-28-31(30-37)38-34)39-40(36(2,3)4,32-23-18-16-19-24-32)33-25-20-17-21-26-33/h15-26,30-31,34-35H,5-14,27-29H2,1-4H3/b22-15-/t31-,34-,35-/m1/s1
InChIKeyYBJASPPXIYWQBV-PGXAATKKSA-N
XLogP8.55
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.91
LogP ≤ 58.55
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)-tetradec-2-enyl]oxane-2-carbaldehyde?
The IUPAC name of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde (CID 11249971) is (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde.
What is the SMILES notation for (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde?
The canonical SMILES for (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde is CCCCCCCCCCC/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)-tetradec-2-enyl]oxane-2-carbaldehyde?
The InChIKey is YBJASPPXIYWQBV-PGXAATKKSA-N. The full InChI is InChI=1S/C36H54O3Si/c1-5-6-7-8-9-10-11-12-13-14-15-22-27-34-35(29-28-31(30-37)38-34)39-40(36(2,3)4,32-23-18-16-19-24-32)33-25-20-17-21-26-33/h15-26,30-31,34-35H,5-14,27-29H2,1-4H3/b22-15-/t31-,34-,35-/m1/s1.
What are the key properties of (2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde?
(2R,5R,6R)-5-[tert-butyl(diphenyl)silyl]oxy-6-[(Z)-tetradec-2-enyl]oxane-2-carbaldehyde has a molecular weight of 562.91 g/mol, XLogP of 8.55, 17 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)-tetradec-2-enyl]oxane-2-carbaldehyde is sourced from PubChem (CID 11249971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).