methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate

C36H74O7Si3 — CID 16750763

About methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate

methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate (PubChem CID 16750763) has the molecular formula C36H74O7Si3 and a molecular weight of 703.24 g/mol. Its IUPAC name is methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate.

Molecular Properties

• Compound Name: methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate
• PubChem CID: 16750763
• Molecular Formula: C36H74O7Si3
• Molecular Weight: 703.24 g/mol
• Exact Mass: 702.47
• IUPAC Name: methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate
• SMILES: COC(=O)CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC
• InChI: InChI=1S/C36H74O7Si3/c1-26(21-22-41-44(15,16)34(4,5)6)23-30(39-13)27(2)33(43-46(19,20)36(10,11)12)28(3)31(24-29(37)25-32(38)40-14)42-45(17,18)35(7,8)9/h23,27-28,30-31,33H,21-22,24-25H2,1-20H3/b26-23+/t27-,28-,30-,31+,33+/m0/s1
• InChIKey: PEMZDUJBKCIFNP-BKHMSESDSA-N
• XLogP: 9.93
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.24
LogP ≤ 5	9.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate?

The IUPAC name of methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate (CID 16750763) is methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate.

What is the SMILES notation for methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate?

The canonical SMILES for methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate is COC(=O)CC(=O)C[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)[C@H](/C=C(\C)CCO[Si](C)(C)C(C)(C)C)OC.

What is the InChIKey of methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate?

The InChIKey is PEMZDUJBKCIFNP-BKHMSESDSA-N. The full InChI is InChI=1S/C36H74O7Si3/c1-26(21-22-41-44(15,16)34(4,5)6)23-30(39-13)27(2)33(43-46(19,20)36(10,11)12)28(3)31(24-29(37)25-32(38)40-14)42-45(17,18)35(7,8)9/h23,27-28,30-31,33H,21-22,24-25H2,1-20H3/b26-23+/t27-,28-,30-,31+,33+/m0/s1.

What are the key properties of methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate?

methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate has a molecular weight of 703.24 g/mol, XLogP of 9.93, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5R,6S,7R,8S,9S)-5,7,13-tris[[tert-butyl(dimethyl)silyl]oxy]-9-methoxy-6,8,11-trimethyl-3-oxotridec-10-enoate is sourced from PubChem (CID 16750763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).