methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate

C41H56O5Si2 — CID 134973938

About methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate

methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate (PubChem CID 134973938) has the molecular formula C41H56O5Si2 and a molecular weight of 685.07 g/mol. Its IUPAC name is methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate.

Molecular Properties

• Compound Name: methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate
• PubChem CID: 134973938
• Molecular Formula: C41H56O5Si2
• Molecular Weight: 685.07 g/mol
• Exact Mass: 684.37
• IUPAC Name: methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate
• SMILES: C/C=C/[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C[C@@H](C)C#C[Si](C)(C)C)(OCc1ccc(OC)cc1)C(=O)OC
• InChI: InChI=1S/C41H56O5Si2/c1-12-28-40(6,32-46-48(39(3,4)5,36-19-15-13-16-20-36)37-21-17-14-18-22-37)41(38(42)44-8,30-33(2)27-29-47(9,10)11)45-31-34-23-25-35(43-7)26-24-34/h12-26,28,33H,30-32H2,1-11H3/b28-12+/t33-,40-,41+/m0/s1
• InChIKey: SRTTXTPVJPSEON-ZCZQGTRZSA-N
• XLogP: 8.19
• TPSA: 53.99 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 14
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.07
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate?

The IUPAC name of methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate (CID 134973938) is methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate.

What is the SMILES notation for methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate?

The canonical SMILES for methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate is C/C=C/[C@@](C)(CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@](C[C@@H](C)C#C[Si](C)(C)C)(OCc1ccc(OC)cc1)C(=O)OC.

What is the InChIKey of methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate?

The InChIKey is SRTTXTPVJPSEON-ZCZQGTRZSA-N. The full InChI is InChI=1S/C41H56O5Si2/c1-12-28-40(6,32-46-48(39(3,4)5,36-19-15-13-16-20-36)37-21-17-14-18-22-37)41(38(42)44-8,30-33(2)27-29-47(9,10)11)45-31-34-23-25-35(43-7)26-24-34/h12-26,28,33H,30-32H2,1-11H3/b28-12+/t33-,40-,41+/m0/s1.

What are the key properties of methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate?

methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate has a molecular weight of 685.07 g/mol, XLogP of 8.19, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (E,2S,3S)-3-[[tert-butyl(diphenyl)silyl]oxymethyl]-2-[(4-methoxyphenyl)methoxy]-3-methyl-2-[(2R)-2-methyl-4-trimethylsilylbut-3-ynyl]hex-4-enoate is sourced from PubChem (CID 134973938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).