(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol

C39H45NO4Si — CID 135026478

IUPAC(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol
SMILESC[Si](C)(C)C#CC/C(=N\Cc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C39H45NO4Si/c1-45(2,3)26-16-25-36(40-27-32-17-8-4-9-18-32)38(43-29-34-21-12-6-13-22-34)39(44-30-35-23-14-7-15-24-35)37(41)31-42-28-33-19-10-5-11-20-33/h4-15,17-24,37-39,41H,25,27-31H2,1-3H3/b40-36+/t37-,38+,39+/m1/s1
InChIKeyZKBVZIRBFKFDIQ-IMXYRSJUSA-N
MW619.88 g/mol
LogP7.65
Rot. Bonds16

About (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol

(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol (PubChem CID 135026478) has the molecular formula C39H45NO4Si and a molecular weight of 619.88 g/mol. Its IUPAC name is (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol.

Molecular Properties

Compound Name(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol
PubChem CID135026478
Molecular FormulaC39H45NO4Si
Molecular Weight619.88 g/mol
Exact Mass619.31
IUPAC Name(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol
SMILESC[Si](C)(C)C#CC/C(=N\Cc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1
InChIInChI=1S/C39H45NO4Si/c1-45(2,3)26-16-25-36(40-27-32-17-8-4-9-18-32)38(43-29-34-21-12-6-13-22-34)39(44-30-35-23-14-7-15-24-35)37(41)31-42-28-33-19-10-5-11-20-33/h4-15,17-24,37-39,41H,25,27-31H2,1-3H3/b40-36+/t37-,38+,39+/m1/s1
InChIKeyZKBVZIRBFKFDIQ-IMXYRSJUSA-N
XLogP7.65
TPSA60.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.88
LogP ≤ 57.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol?
The IUPAC name of (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol (CID 135026478) is (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol.
What is the SMILES notation for (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol?
The canonical SMILES for (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol is C[Si](C)(C)C#CC/C(=N\Cc1ccccc1)[C@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](O)COCc1ccccc1.
What is the InChIKey of (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol?
The InChIKey is ZKBVZIRBFKFDIQ-IMXYRSJUSA-N. The full InChI is InChI=1S/C39H45NO4Si/c1-45(2,3)26-16-25-36(40-27-32-17-8-4-9-18-32)38(43-29-34-21-12-6-13-22-34)39(44-30-35-23-14-7-15-24-35)37(41)31-42-28-33-19-10-5-11-20-33/h4-15,17-24,37-39,41H,25,27-31H2,1-3H3/b40-36+/t37-,38+,39+/m1/s1.
What are the key properties of (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol?
(2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol has a molecular weight of 619.88 g/mol, XLogP of 7.65, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S)-5-benzylimino-1,3,4-tris(phenylmethoxy)-8-trimethylsilyloct-7-yn-2-ol is sourced from PubChem (CID 135026478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).