methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate

C24H50O4Si2 — CID 134866150

About methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate

methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate (PubChem CID 134866150) has the molecular formula C24H50O4Si2 and a molecular weight of 458.83 g/mol. Its IUPAC name is methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate.

Molecular Properties

• Compound Name: methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate
• PubChem CID: 134866150
• Molecular Formula: C24H50O4Si2
• Molecular Weight: 458.83 g/mol
• Exact Mass: 458.32
• IUPAC Name: methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate
• SMILES: CC[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=C/C(=O)OC
• InChI: InChI=1S/C24H50O4Si2/c1-15-20(27-29(11,12)23(4,5)6)19(3)22(18(2)16-17-21(25)26-10)28-30(13,14)24(7,8)9/h16-20,22H,15H2,1-14H3/b17-16+/t18-,19-,20+,22-/m0/s1
• InChIKey: QZSGSVXLLMGQPZ-XESBZFCCSA-N
• XLogP: 7.18
• TPSA: 44.76 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.83
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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 methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate?

The IUPAC name of methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate (CID 134866150) is methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate.

What is the SMILES notation for methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate?

The canonical SMILES for methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate is CC[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=C/C(=O)OC.

What is the InChIKey of methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate?

The InChIKey is QZSGSVXLLMGQPZ-XESBZFCCSA-N. The full InChI is InChI=1S/C24H50O4Si2/c1-15-20(27-29(11,12)23(4,5)6)19(3)22(18(2)16-17-21(25)26-10)28-30(13,14)24(7,8)9/h16-20,22H,15H2,1-14H3/b17-16+/t18-,19-,20+,22-/m0/s1.

What are the key properties of methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate?

methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate has a molecular weight of 458.83 g/mol, XLogP of 7.18, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,4S,5S,6S,7R)-5,7-bis[[tert-butyl(dimethyl)silyl]oxy]-4,6-dimethylnon-2-enoate is sourced from PubChem (CID 134866150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).