ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate

C24H44O7Si — CID 46218228

About ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate

ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate (PubChem CID 46218228) has the molecular formula C24H44O7Si and a molecular weight of 472.70 g/mol. Its IUPAC name is ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
• PubChem CID: 46218228
• Molecular Formula: C24H44O7Si
• Molecular Weight: 472.70 g/mol
• Exact Mass: 472.29
• IUPAC Name: ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate
• SMILES: CCOC(=O)/C=C/C[C@@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC
• InChI: InChI=1S/C24H44O7Si/c1-10-28-22(25)15-12-14-21(29-18-27-7)17-20(3)30-23(26)16-11-13-19(2)31-32(8,9)24(4,5)6/h11-12,15-16,19-21H,10,13-14,17-18H2,1-9H3/b15-12+,16-11+/t19-,20-,21+/m1/s1
• InChIKey: LFMQGYHEWUJOQM-SNHYNKRZSA-N
• XLogP: 5.16
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.70
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?

The IUPAC name of ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate (CID 46218228) is ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate.

What is the SMILES notation for ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?

The canonical SMILES for ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate is CCOC(=O)/C=C/C[C@@H](C[C@@H](C)OC(=O)/C=C/C[C@@H](C)O[Si](C)(C)C(C)(C)C)OCOC.

What is the InChIKey of ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?

The InChIKey is LFMQGYHEWUJOQM-SNHYNKRZSA-N. The full InChI is InChI=1S/C24H44O7Si/c1-10-28-22(25)15-12-14-21(29-18-27-7)17-20(3)30-23(26)16-11-13-19(2)31-32(8,9)24(4,5)6/h11-12,15-16,19-21H,10,13-14,17-18H2,1-9H3/b15-12+,16-11+/t19-,20-,21+/m1/s1.

What are the key properties of ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate?

ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate has a molecular weight of 472.70 g/mol, XLogP of 5.16, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,5S,7R)-7-[(E,5R)-5-[tert-butyl(dimethyl)silyl]oxyhex-2-enoyl]oxy-5-(methoxymethoxy)oct-2-enoate is sourced from PubChem (CID 46218228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).