(E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol

C47H66O6SSi2 — CID 11320361

About (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol

(E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol (PubChem CID 11320361) has the molecular formula C47H66O6SSi2 and a molecular weight of 815.28 g/mol. Its IUPAC name is (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol.

Molecular Properties

• Compound Name: (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol
• PubChem CID: 11320361
• Molecular Formula: C47H66O6SSi2
• Molecular Weight: 815.28 g/mol
• Exact Mass: 814.41
• IUPAC Name: (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol
• SMILES: C=C1[C@H]([C@@H](O)C#CCC/C=C(\C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1
• InChI: InChI=1S/C47H66O6SSi2/c1-37(34-53-56(46(4,5)6,41-26-18-13-19-27-41)42-28-20-14-21-29-42)23-15-11-22-30-43(48)45-39(3)47(7,35-54(49,50)40-24-16-12-17-25-40)38(2)33-44(45)52-36-51-31-32-55(8,9)10/h12-14,16-21,23-29,38,43-45,48H,3,11,15,31-36H2,1-2,4-10H3/b37-23+/t38-,43+,44+,45-,47+/m1/s1
• InChIKey: WJXDHVHMPSVFHO-QVQRRBGOSA-N
• XLogP: 9.04
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	815.28
LogP ≤ 5	9.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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 (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol?

The IUPAC name of (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol (CID 11320361) is (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol.

What is the SMILES notation for (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol?

The canonical SMILES for (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol is C=C1[C@H]([C@@H](O)C#CCC/C=C(\C)CO[Si](c2ccccc2)(c2ccccc2)C(C)(C)C)[C@@H](OCOCC[Si](C)(C)C)C[C@@H](C)[C@]1(C)CS(=O)(=O)c1ccccc1.

What is the InChIKey of (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol?

The InChIKey is WJXDHVHMPSVFHO-QVQRRBGOSA-N. The full InChI is InChI=1S/C47H66O6SSi2/c1-37(34-53-56(46(4,5)6,41-26-18-13-19-27-41)42-28-20-14-21-29-42)23-15-11-22-30-43(48)45-39(3)47(7,35-54(49,50)40-24-16-12-17-25-40)38(2)33-44(45)52-36-51-31-32-55(8,9)10/h12-14,16-21,23-29,38,43-45,48H,3,11,15,31-36H2,1-2,4-10H3/b37-23+/t38-,43+,44+,45-,47+/m1/s1.

What are the key properties of (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol?

(E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol has a molecular weight of 815.28 g/mol, XLogP of 9.04, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E,1R)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-7-methyloct-6-en-2-yn-1-ol is sourced from PubChem (CID 11320361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).