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

C48H70O6SSi2 — CID 101233438

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

(1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol (PubChem CID 101233438) has the molecular formula C48H70O6SSi2 and a molecular weight of 831.32 g/mol. Its IUPAC name is (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol.

Molecular Properties

• Compound Name: (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
• PubChem CID: 101233438
• Molecular Formula: C48H70O6SSi2
• Molecular Weight: 831.32 g/mol
• Exact Mass: 830.44
• IUPAC Name: (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol
• SMILES: C=C1[C@H]([C@@H](O)/C=C(\C)CC/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/C48H70O6SSi2/c1-37(22-21-23-38(2)34-54-57(47(5,6)7,42-26-17-13-18-27-42)43-28-19-14-20-29-43)32-44(49)46-40(4)48(8,35-55(50,51)41-24-15-12-16-25-41)39(3)33-45(46)53-36-52-30-31-56(9,10)11/h12-20,23-29,32,39,44-46,49H,4,21-22,30-31,33-36H2,1-3,5-11H3/b37-32+,38-23+/t39-,44+,45+,46-,48+/m1/s1
• InChIKey: RZTOFIJJYFZBEF-AGPVJUMLSA-N
• XLogP: 9.99
• TPSA: 82.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 19
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	831.32
LogP ≤ 5	9.99
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'}

Frequently Asked Questions

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

The IUPAC name of (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol (CID 101233438) is (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol.

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

The canonical SMILES for (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol is C=C1[C@H]([C@@H](O)/C=C(\C)CC/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 (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol?

The InChIKey is RZTOFIJJYFZBEF-AGPVJUMLSA-N. The full InChI is InChI=1S/C48H70O6SSi2/c1-37(22-21-23-38(2)34-54-57(47(5,6)7,42-26-17-13-18-27-42)43-28-19-14-20-29-43)32-44(49)46-40(4)48(8,35-55(50,51)41-24-15-12-16-25-41)39(3)33-45(46)53-36-52-30-31-56(9,10)11/h12-20,23-29,32,39,44-46,49H,4,21-22,30-31,33-36H2,1-3,5-11H3/b37-32+,38-23+/t39-,44+,45+,46-,48+/m1/s1.

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

(1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol has a molecular weight of 831.32 g/mol, XLogP of 9.99, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2E,6E)-1-[(1R,3S,4R,6S)-3-(benzenesulfonylmethyl)-3,4-dimethyl-2-methylidene-6-(2-trimethylsilylethoxymethoxy)cyclohexyl]-8-[tert-butyl(diphenyl)silyl]oxy-3,7-dimethylocta-2,6-dien-1-ol is sourced from PubChem (CID 101233438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).