(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol

C26H34O5SSi2 — CID 102257446

IUPAC(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESC[Si](C)(C)C#C[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H34O5SSi2/c1-33(2,3)17-16-21-25-23(24(28)22(27)18-31-25)26(21,32(29,30)19-12-8-6-9-13-19)34(4,5)20-14-10-7-11-15-20/h6-15,21-25,27-28H,18H2,1-5H3/t21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyFWPBVHRPZZRFSW-HQJTZPOCSA-N
MW514.79 g/mol
LogP2.60
Rot. Bonds4

About (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol

(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 102257446) has the molecular formula C26H34O5SSi2 and a molecular weight of 514.79 g/mol. Its IUPAC name is (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

Compound Name(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
PubChem CID102257446
Molecular FormulaC26H34O5SSi2
Molecular Weight514.79 g/mol
Exact Mass514.17
IUPAC Name(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESC[Si](C)(C)C#C[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C26H34O5SSi2/c1-33(2,3)17-16-21-25-23(24(28)22(27)18-31-25)26(21,32(29,30)19-12-8-6-9-13-19)34(4,5)20-14-10-7-11-15-20/h6-15,21-25,27-28H,18H2,1-5H3/t21-,22+,23-,24+,25-,26-/m0/s1
InChIKeyFWPBVHRPZZRFSW-HQJTZPOCSA-N
XLogP2.60
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.79
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,3S,4R)-3-(benzenesulfonyl)-2-[(1S)-2-[tert-butyl(dimethyl)silyl]oxy-1-hydroxyethyl]-3-[dimethyl(phenyl)silyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126560
(1R,2R,3R,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 44126561
(2S)-3-[(2R,3R,4S,5S)-4-(benzenesulfonylmethyl)-5-[2-[tert-butyl(diphenyl)silyl]oxyethyl]-3-methoxyoxolan-2-yl]propane-1,2-diol
CID 132528217
(1S)-1-[(1S,2S,3S,4R)-2-(benzenesulfonyl)-4-(hydroxymethyl)-2-triethylsilyl-3-(2-trimethylsilylethynyl)cyclobutyl]-2-phenylmethoxyethanol
CID 135012279
(1R,2R,3S,4R)-3-(benzenesulfonyl)-2-[(1R)-2-[tert-butyl(dimethyl)silyl]oxy-1-[dimethyl(phenyl)silyl]oxyethyl]-4-(2-trimethylsilylethynyl)cyclobutan-1-ol
CID 135012775
(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
CID 138980721
[(2S,3S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 140807464
[(4R)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173624537
[(2S,4R,5R,6S)-6-[2-(benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173624550
[6-[2-(Benzenesulfonyl)ethyl]-3,5-dimethyl-4-triethylsilyloxyoxan-2-yl]methanol
CID 173624551
(1S,3R,5S,6R,8S,10S,12R)-6-[(Z)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol
CID 11191893
(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol
CID 53308774

Frequently Asked Questions

What is the IUPAC name of (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The IUPAC name of (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol (CID 102257446) is (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol.
What is the SMILES notation for (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The canonical SMILES for (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol is C[Si](C)(C)C#C[C@H]1[C@@H]2OC[C@@H](O)[C@@H](O)[C@@H]2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
The InChIKey is FWPBVHRPZZRFSW-HQJTZPOCSA-N. The full InChI is InChI=1S/C26H34O5SSi2/c1-33(2,3)17-16-21-25-23(24(28)22(27)18-31-25)26(21,32(29,30)19-12-8-6-9-13-19)34(4,5)20-14-10-7-11-15-20/h6-15,21-25,27-28H,18H2,1-5H3/t21-,22+,23-,24+,25-,26-/m0/s1.
What are the key properties of (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol?
(1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 514.79 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,5S,6S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 102257446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).