1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

C51H101NO5SSi4 — CID 3504418

About 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one

1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (PubChem CID 3504418) has the molecular formula C51H101NO5SSi4 and a molecular weight of 952.78 g/mol. Its IUPAC name is 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.

Molecular Properties

• Compound Name: 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
• PubChem CID: 3504418
• Molecular Formula: C51H101NO5SSi4
• Molecular Weight: 952.78 g/mol
• Exact Mass: 951.65
• IUPAC Name: 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one
• SMILES: CC(=CCC(O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C51H101NO5SSi4/c1-37(31-32-43(55-60(22,23)48(9,10)11)39(3)35-42-36-58-41(5)52-42)29-28-30-38(2)45(57-62(26,27)50(15,16)17)40(4)46(53)51(18,19)44(56-61(24,25)49(12,13)14)33-34-54-59(20,21)47(6,7)8/h31,35-36,38,40,43-45H,28-30,32-34H2,1-27H3
• InChIKey: OCGGWJZENCFVKE-UHFFFAOYSA-N
• XLogP: 16.81
• TPSA: 66.88 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 23
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	952.78
LogP ≤ 5	16.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?

The IUPAC name of 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one (CID 3504418) is 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one.

What is the SMILES notation for 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?

The canonical SMILES for 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is CC(=CCC(O[Si](C)(C)C(C)(C)C)C(C)=Cc1csc(C)n1)CCCC(C)C(O[Si](C)(C)C(C)(C)C)C(C)C(=O)C(C)(C)C(CCO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?

The InChIKey is OCGGWJZENCFVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H101NO5SSi4/c1-37(31-32-43(55-60(22,23)48(9,10)11)39(3)35-42-36-58-41(5)52-42)29-28-30-38(2)45(57-62(26,27)50(15,16)17)40(4)46(53)51(18,19)44(56-61(24,25)49(12,13)14)33-34-54-59(20,21)47(6,7)8/h31,35-36,38,40,43-45H,28-30,32-34H2,1-27H3.

What are the key properties of 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one?

1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one has a molecular weight of 952.78 g/mol, XLogP of 16.81, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,7,15-tetrakis[[tert-butyl(dimethyl)silyl]oxy]-4,4,6,8,12,16-hexamethyl-17-(2-methyl-1,3-thiazol-4-yl)heptadeca-12,16-dien-5-one is sourced from PubChem (CID 3504418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).