ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate

C22H42O5Si — CID 134866147

About ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate

ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate (PubChem CID 134866147) has the molecular formula C22H42O5Si and a molecular weight of 414.66 g/mol. Its IUPAC name is ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
• PubChem CID: 134866147
• Molecular Formula: C22H42O5Si
• Molecular Weight: 414.66 g/mol
• Exact Mass: 414.28
• IUPAC Name: ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](C)[C@H](OC1CCCCO1)[C@@H](C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H42O5Si/c1-9-24-19(23)14-13-17(2)21(27-20-12-10-11-15-25-20)18(3)16-26-28(7,8)22(4,5)6/h13-14,17-18,20-21H,9-12,15-16H2,1-8H3/b14-13+/t17-,18-,20?,21-/m0/s1
• InChIKey: ODORISLCCOQYSV-SBNGIERNSA-N
• XLogP: 5.31
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.66
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate?

The IUPAC name of ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate (CID 134866147) is ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate.

What is the SMILES notation for ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate?

The canonical SMILES for ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate is CCOC(=O)/C=C/[C@H](C)[C@H](OC1CCCCO1)[C@@H](C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate?

The InChIKey is ODORISLCCOQYSV-SBNGIERNSA-N. The full InChI is InChI=1S/C22H42O5Si/c1-9-24-19(23)14-13-17(2)21(27-20-12-10-11-15-25-20)18(3)16-26-28(7,8)22(4,5)6/h13-14,17-18,20-21H,9-12,15-16H2,1-8H3/b14-13+/t17-,18-,20?,21-/m0/s1.

What are the key properties of ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate?

ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate has a molecular weight of 414.66 g/mol, XLogP of 5.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S,5S,6S)-7-[tert-butyl(dimethyl)silyl]oxy-4,6-dimethyl-5-(oxan-2-yloxy)hept-2-enoate is sourced from PubChem (CID 134866147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).