(E,1S)-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 11285859

IUPAC(E,1S)-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
SMILESC=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
InChIInChI=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
InChIKeyWJXDHVHMPSVFHO-HKKQFXHKSA-N
MW815.28 g/mol
LogP9.04
Rot. Bonds17

About (E,1S)-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,1S)-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 11285859) has the molecular formula C47H66O6SSi2 and a molecular weight of 815.28 g/mol. Its IUPAC name is (E,1S)-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,1S)-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 CID11285859
Molecular FormulaC47H66O6SSi2
Molecular Weight815.28 g/mol
Exact Mass814.41
IUPAC Name(E,1S)-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
SMILESC=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
InChIInChI=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
InChIKeyWJXDHVHMPSVFHO-HKKQFXHKSA-N
XLogP9.04
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500815.28
LogP ≤ 59.04
H-Bond Donors ≤ 51
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': 'triple_bond', 'substructure': 'N/A'}

Analyze (E,1S)-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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl-[(Z)-2-methylhex-2-enoxy]-diphenylsilane
CID 71217058
(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-en-1-ol
CID 46192380
(1S)-7-[tert-butyl(diphenyl)silyl]oxy-1-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]hept-2-yn-1-ol
CID 11155554
O-[(E)-4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl]hydroxylamine
CID 24808385
tert-butyl-[(Z,6S)-6-methoxy-2-methyloct-2-en-7-ynoxy]-diphenylsilane
CID 53375456
tert-butyl-[(E)-2-methyldec-2-enoxy]-diphenylsilane
CID 135032541
[(7S)-8,8-bis(benzenesulfonyl)-7-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]oct-5-ynoxy]-tert-butyl-diphenylsilane
CID 11343164
tert-butyl-[(E)-4-methylhept-3-en-6-ynoxy]-diphenylsilane
CID 10546631
2-[tert-butyl(diphenyl)silyl]oxy-1-[(1S,3R)-2,2,3-trimethylcyclopentyl]ethanone
CID 90097927
(4S,5R,6R)-6-[(Z)-3-[tert-butyl(diphenyl)silyl]oxy-2-methylprop-1-enyl]-4-hydroxy-5-methyloxan-2-one
CID 11517779
[4-[tert-butyl(diphenyl)silyl]oxy-3-methylbut-2-enyl] dihydrogen phosphate
CID 175564241
(E,2R)-7-[tert-butyl(diphenyl)silyl]oxy-2,4-dimethylhept-4-en-1-ol
CID 24773167

Frequently Asked Questions

What is the IUPAC name of (E,1S)-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,1S)-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 11285859) is (E,1S)-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,1S)-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,1S)-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,1S)-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-HKKQFXHKSA-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,1S)-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,1S)-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,1S)-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 11285859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).