ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate

C40H56O7Si2 — CID 102013587

About ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate

ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate (PubChem CID 102013587) has the molecular formula C40H56O7Si2 and a molecular weight of 705.05 g/mol. Its IUPAC name is ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate.

Molecular Properties

• Compound Name: ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
• PubChem CID: 102013587
• Molecular Formula: C40H56O7Si2
• Molecular Weight: 705.05 g/mol
• Exact Mass: 704.36
• IUPAC Name: ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate
• SMILES: CCOC(=O)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc(OC)cc1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(=O)C1
• InChI: InChI=1S/C40H56O7Si2/c1-12-44-39(42)37-34(24-31(43-11)25-35(37)46-48(27(2)3,28(4)5)29(6)7)38(30-23-36(41)45-26-30)47-49(40(8,9)10,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h13-22,24-25,27-30,38H,12,23,26H2,1-11H3/t30-,38-/m0/s1
• InChIKey: XXDIGYCVCIAUSW-BFXRBFBZSA-N
• XLogP: 8.61
• TPSA: 80.29 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.05
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?

The IUPAC name of ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate (CID 102013587) is ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate.

What is the SMILES notation for ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?

The canonical SMILES for ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate is CCOC(=O)c1c(O[Si](C(C)C)(C(C)C)C(C)C)cc(OC)cc1[C@@H](O[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)[C@@H]1COC(=O)C1.

What is the InChIKey of ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?

The InChIKey is XXDIGYCVCIAUSW-BFXRBFBZSA-N. The full InChI is InChI=1S/C40H56O7Si2/c1-12-44-39(42)37-34(24-31(43-11)25-35(37)46-48(27(2)3,28(4)5)29(6)7)38(30-23-36(41)45-26-30)47-49(40(8,9)10,32-19-15-13-16-20-32)33-21-17-14-18-22-33/h13-22,24-25,27-30,38H,12,23,26H2,1-11H3/t30-,38-/m0/s1.

What are the key properties of ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate?

ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate has a molecular weight of 705.05 g/mol, XLogP of 8.61, 14 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[(S)-[tert-butyl(diphenyl)silyl]oxy-[(3S)-5-oxooxolan-3-yl]methyl]-4-methoxy-6-tri(propan-2-yl)silyloxybenzoate is sourced from PubChem (CID 102013587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).