(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal

C46H87NO5SSi3 — CID 90813669

About (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal

(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal (PubChem CID 90813669) has the molecular formula C46H87NO5SSi3 and a molecular weight of 850.53 g/mol. Its IUPAC name is (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal.

Molecular Properties

• Compound Name: (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
• PubChem CID: 90813669
• Molecular Formula: C46H87NO5SSi3
• Molecular Weight: 850.53 g/mol
• Exact Mass: 849.56
• IUPAC Name: (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal
• SMILES: CCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1
• InChI: InChI=1S/C46H87NO5SSi3/c1-23-38(42(49)46(15,16)40(29-30-48)51-55(19,20)44(9,10)11)41(52-56(21,22)45(12,13)14)34(3)26-24-25-33(2)27-28-39(50-54(17,18)43(6,7)8)35(4)31-37-32-53-36(5)47-37/h27,30-32,34,38-41H,23-26,28-29H2,1-22H3/t34?,38?,39-,40?,41?/m0/s1
• InChIKey: VWLMWUWHQJHLFR-MKVFCHFISA-N
• XLogP: 14.38
• TPSA: 74.72 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 22
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.53
LogP ≤ 5	14.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal?

The IUPAC name of (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal (CID 90813669) is (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal.

What is the SMILES notation for (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal?

The canonical SMILES for (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal is CCC(C(=O)C(C)(C)C(CC=O)O[Si](C)(C)C(C)(C)C)C(O[Si](C)(C)C(C)(C)C)C(C)CCCC(C)=CC[C@H](O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1.

What is the InChIKey of (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal?

The InChIKey is VWLMWUWHQJHLFR-MKVFCHFISA-N. The full InChI is InChI=1S/C46H87NO5SSi3/c1-23-38(42(49)46(15,16)40(29-30-48)51-55(19,20)44(9,10)11)41(52-56(21,22)45(12,13)14)34(3)26-24-25-33(2)27-28-39(50-54(17,18)43(6,7)8)35(4)31-37-32-53-36(5)47-37/h27,30-32,34,38-41H,23-26,28-29H2,1-22H3/t34?,38?,39-,40?,41?/m0/s1.

What are the key properties of (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal?

(15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal has a molecular weight of 850.53 g/mol, XLogP of 14.38, 22 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (15S)-3,7,15-tris[[tert-butyl(dimethyl)silyl]oxy]-6-ethyl-4,4,8,12,16-pentamethyl-17-(2-methyl-1,3-thiazol-4-yl)-5-oxoheptadeca-12,16-dienal is sourced from PubChem (CID 90813669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).