(E)-1-[(1S,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-one

C47H64O6SSi2 — CID 101233436

IUPAC(E)-1-[(1S,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-one
SMILESC=C1[C@H](C(=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
InChIInChI=1S/C47H64O6SSi2/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/h12-14,16-21,23-29,38,44-45H,3,11,15,31-36H2,1-2,4-10H3/b37-23+/t38-,44+,45-,47+/m1/s1
InChIKeyCQHTXPONMYTWRO-MVWNNUNZSA-N
MW813.26 g/mol
LogP9.25
Rot. Bonds17

About (E)-1-[(1S,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-one

(E)-1-[(1S,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-one (PubChem CID 101233436) has the molecular formula C47H64O6SSi2 and a molecular weight of 813.26 g/mol. Its IUPAC name is (E)-1-[(1S,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-one.

Molecular Properties

Compound Name(E)-1-[(1S,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-one
PubChem CID101233436
Molecular FormulaC47H64O6SSi2
Molecular Weight813.26 g/mol
Exact Mass812.40
IUPAC Name(E)-1-[(1S,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-one
SMILESC=C1[C@H](C(=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
InChIInChI=1S/C47H64O6SSi2/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/h12-14,16-21,23-29,38,44-45H,3,11,15,31-36H2,1-2,4-10H3/b37-23+/t38-,44+,45-,47+/m1/s1
InChIKeyCQHTXPONMYTWRO-MVWNNUNZSA-N
XLogP9.25
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500813.26
LogP ≤ 59.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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': 'Michael_acceptor_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[(1S,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-one?
The IUPAC name of (E)-1-[(1S,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-one (CID 101233436) is (E)-1-[(1S,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-one.
What is the SMILES notation for (E)-1-[(1S,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-one?
The canonical SMILES for (E)-1-[(1S,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-one is C=C1[C@H](C(=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)-1-[(1S,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-one?
The InChIKey is CQHTXPONMYTWRO-MVWNNUNZSA-N. The full InChI is InChI=1S/C47H64O6SSi2/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/h12-14,16-21,23-29,38,44-45H,3,11,15,31-36H2,1-2,4-10H3/b37-23+/t38-,44+,45-,47+/m1/s1.
What are the key properties of (E)-1-[(1S,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-one?
(E)-1-[(1S,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-one has a molecular weight of 813.26 g/mol, XLogP of 9.25, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[(1S,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-one is sourced from PubChem (CID 101233436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).