ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate

C28H58O5Si3 — CID 10650487

About ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate

ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate (PubChem CID 10650487) has the molecular formula C28H58O5Si3 and a molecular weight of 559.03 g/mol. Its IUPAC name is ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate.

Molecular Properties

• Compound Name: ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate
• PubChem CID: 10650487
• Molecular Formula: C28H58O5Si3
• Molecular Weight: 559.03 g/mol
• Exact Mass: 558.36
• IUPAC Name: ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate
• SMILES: CCOC(=O)/C=C(\C[Si](C)(C)C)[C@H](CC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C28H58O5Si3/c1-17-31-25(30)18-22(20-34(10,11)12)23(33-36(15,16)27(5,6)7)19-24(29)28(8,9)21-32-35(13,14)26(2,3)4/h18,23H,17,19-21H2,1-16H3/b22-18+/t23-/m0/s1
• InChIKey: VGOTZTGGWSBVMH-OILDRBDJSA-N
• XLogP: 8.21
• TPSA: 61.83 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.03
LogP ≤ 5	8.21
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 (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate?

The IUPAC name of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate (CID 10650487) is ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate.

What is the SMILES notation for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate?

The canonical SMILES for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate is CCOC(=O)/C=C(\C[Si](C)(C)C)[C@H](CC(=O)C(C)(C)CO[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate?

The InChIKey is VGOTZTGGWSBVMH-OILDRBDJSA-N. The full InChI is InChI=1S/C28H58O5Si3/c1-17-31-25(30)18-22(20-34(10,11)12)23(33-36(15,16)27(5,6)7)19-24(29)28(8,9)21-32-35(13,14)26(2,3)4/h18,23H,17,19-21H2,1-16H3/b22-18+/t23-/m0/s1.

What are the key properties of ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate?

ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate has a molecular weight of 559.03 g/mol, XLogP of 8.21, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (Z,4S)-4,8-bis[[tert-butyl(dimethyl)silyl]oxy]-7,7-dimethyl-6-oxo-3-(trimethylsilylmethyl)oct-2-enoate is sourced from PubChem (CID 10650487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).