[(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate

C22H40O5Si — CID 135023648

About [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate

[(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate (PubChem CID 135023648) has the molecular formula C22H40O5Si and a molecular weight of 412.64 g/mol. Its IUPAC name is [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate.

Molecular Properties

• Compound Name: [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
• PubChem CID: 135023648
• Molecular Formula: C22H40O5Si
• Molecular Weight: 412.64 g/mol
• Exact Mass: 412.26
• IUPAC Name: [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate
• SMILES: C=C[C@H](OCOC)[C@H](C=C(C)C)OC(=O)/C(C)=C/CCO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C22H40O5Si/c1-11-19(25-16-24-8)20(15-17(2)3)27-21(23)18(4)13-12-14-26-28(9,10)22(5,6)7/h11,13,15,19-20H,1,12,14,16H2,2-10H3/b18-13+/t19-,20-/m0/s1
• InChIKey: WEYGKGNPHZVVOZ-RDAIKCOWSA-N
• XLogP: 5.40
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	412.64
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate?

The IUPAC name of [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate (CID 135023648) is [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate.

What is the SMILES notation for [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate?

The canonical SMILES for [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate is C=C[C@H](OCOC)[C@H](C=C(C)C)OC(=O)/C(C)=C/CCO[Si](C)(C)C(C)(C)C.

What is the InChIKey of [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate?

The InChIKey is WEYGKGNPHZVVOZ-RDAIKCOWSA-N. The full InChI is InChI=1S/C22H40O5Si/c1-11-19(25-16-24-8)20(15-17(2)3)27-21(23)18(4)13-12-14-26-28(9,10)22(5,6)7/h11,13,15,19-20H,1,12,14,16H2,2-10H3/b18-13+/t19-,20-/m0/s1.

What are the key properties of [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate?

[(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate has a molecular weight of 412.64 g/mol, XLogP of 5.40, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4S)-3-(methoxymethoxy)-6-methylhepta-1,5-dien-4-yl] (E)-5-[tert-butyl(dimethyl)silyl]oxy-2-methylpent-2-enoate is sourced from PubChem (CID 135023648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).