methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate

C19H37IO5Si — CID 11103104

About methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate

methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate (PubChem CID 11103104) has the molecular formula C19H37IO5Si and a molecular weight of 500.49 g/mol. Its IUPAC name is methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate.

Molecular Properties

• Compound Name: methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate
• PubChem CID: 11103104
• Molecular Formula: C19H37IO5Si
• Molecular Weight: 500.49 g/mol
• Exact Mass: 500.15
• IUPAC Name: methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate
• SMILES: CCOC(CI)O[C@H](C/C=C/C(=O)OC)[C@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C19H37IO5Si/c1-9-23-18(13-20)25-16(11-10-12-17(21)22-6)15(2)14-24-26(7,8)19(3,4)5/h10,12,15-16,18H,9,11,13-14H2,1-8H3/b12-10+/t15-,16-,18?/m1/s1
• InChIKey: RPHJGDWHFYONGQ-UETLFYEOSA-N
• XLogP: 4.95
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.49
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate?

The IUPAC name of methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate (CID 11103104) is methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate.

What is the SMILES notation for methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate?

The canonical SMILES for methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate is CCOC(CI)O[C@H](C/C=C/C(=O)OC)[C@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate?

The InChIKey is RPHJGDWHFYONGQ-UETLFYEOSA-N. The full InChI is InChI=1S/C19H37IO5Si/c1-9-23-18(13-20)25-16(11-10-12-17(21)22-6)15(2)14-24-26(7,8)19(3,4)5/h10,12,15-16,18H,9,11,13-14H2,1-8H3/b12-10+/t15-,16-,18?/m1/s1.

What are the key properties of methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate?

methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate has a molecular weight of 500.49 g/mol, XLogP of 4.95, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,5R,6R)-7-[tert-butyl(dimethyl)silyl]oxy-5-(1-ethoxy-2-iodoethoxy)-6-methylhept-2-enoate is sourced from PubChem (CID 11103104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).