(E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile

C38H55NO6Si2 — CID 11468075

About (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile

(E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile (PubChem CID 11468075) has the molecular formula C38H55NO6Si2 and a molecular weight of 678.03 g/mol. Its IUPAC name is (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile.

Molecular Properties

• Compound Name: (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile
• PubChem CID: 11468075
• Molecular Formula: C38H55NO6Si2
• Molecular Weight: 678.03 g/mol
• Exact Mass: 677.36
• IUPAC Name: (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile
• SMILES: C=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C=C[C@@H]1O/C(=C/C(C#N)O[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C38H55NO6Si2/c1-10-17-35-36(43-33(24-32(25-39)45-46(5,6)7)28-42-47(8,9)38(2,3)4)23-22-34(41-27-31-20-15-12-16-21-31)37(44-35)29-40-26-30-18-13-11-14-19-30/h10-16,18-24,32,34-37H,1,17,26-29H2,2-9H3/b33-24+/t32?,34-,35-,36+,37+/m1/s1
• InChIKey: ZBMDXAYOHIPJFY-OHLQFJETSA-N
• XLogP: 8.72
• TPSA: 79.17 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	678.03
LogP ≤ 5	8.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile?

The IUPAC name of (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile (CID 11468075) is (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile.

What is the SMILES notation for (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile?

The canonical SMILES for (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile is C=CC[C@H]1O[C@@H](COCc2ccccc2)[C@H](OCc2ccccc2)C=C[C@@H]1O/C(=C/C(C#N)O[Si](C)(C)C)CO[Si](C)(C)C(C)(C)C.

What is the InChIKey of (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile?

The InChIKey is ZBMDXAYOHIPJFY-OHLQFJETSA-N. The full InChI is InChI=1S/C38H55NO6Si2/c1-10-17-35-36(43-33(24-32(25-39)45-46(5,6)7)28-42-47(8,9)38(2,3)4)23-22-34(41-27-31-20-15-12-16-21-31)37(44-35)29-40-26-30-18-13-11-14-19-30/h10-16,18-24,32,34-37H,1,17,26-29H2,2-9H3/b33-24+/t32?,34-,35-,36+,37+/m1/s1.

What are the key properties of (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile?

(E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile has a molecular weight of 678.03 g/mol, XLogP of 8.72, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-5-[tert-butyl(dimethyl)silyl]oxy-4-[[(2R,3S,6R,7S)-6-phenylmethoxy-7-(phenylmethoxymethyl)-2-prop-2-enyl-2,3,6,7-tetrahydrooxepin-3-yl]oxy]-2-trimethylsilyloxypent-3-enenitrile is sourced from PubChem (CID 11468075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).