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

C23H26O5SSi — CID 138980721

IUPAC(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESC#C[C@H]1C2OC[C@@H](O)C(O)C2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26O5SSi/c1-4-18-22-20(21(25)19(24)15-28-22)23(18,29(26,27)16-11-7-5-8-12-16)30(2,3)17-13-9-6-10-14-17/h1,5-14,18-22,24-25H,15H2,2-3H3/t18-,19+,20?,21?,22?,23-/m0/s1
InChIKeySVGQWVFFTUAMNY-QFWKPHBLSA-N
MW442.61 g/mol
LogP1.35
Rot. Bonds4

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

(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol (PubChem CID 138980721) has the molecular formula C23H26O5SSi and a molecular weight of 442.61 g/mol. Its IUPAC name is (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol.

Molecular Properties

Compound Name(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
PubChem CID138980721
Molecular FormulaC23H26O5SSi
Molecular Weight442.61 g/mol
Exact Mass442.13
IUPAC Name(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol
SMILESC#C[C@H]1C2OC[C@@H](O)C(O)C2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H26O5SSi/c1-4-18-22-20(21(25)19(24)15-28-22)23(18,29(26,27)16-11-7-5-8-12-16)30(2,3)17-13-9-6-10-14-17/h1,5-14,18-22,24-25H,15H2,2-3H3/t18-,19+,20?,21?,22?,23-/m0/s1
InChIKeySVGQWVFFTUAMNY-QFWKPHBLSA-N
XLogP1.35
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.61
LogP ≤ 51.35
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
(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
(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,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
[(1S,4R,5S,6R,7R,8S)-5-acetyloxy-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-(2-trimethylsilylethynyl)-2-oxabicyclo[4.2.0]octan-4-yl] acetate
CID 102257448
(1S,3R,5S,6R,8S,10S,12R)-6-[(E)-2-(benzenesulfonyl)-2-triethylsilylethenyl]-10-methyl-2,7,13-trioxatricyclo[10.4.0.03,8]hexadecan-5-ol
CID 177594859

Frequently Asked Questions

What is the IUPAC name of (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol?
The IUPAC name of (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol (CID 138980721) is (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol.
What is the SMILES notation for (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol?
The canonical SMILES for (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol is C#C[C@H]1C2OC[C@@H](O)C(O)C2[C@]1([Si](C)(C)c1ccccc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol?
The InChIKey is SVGQWVFFTUAMNY-QFWKPHBLSA-N. The full InChI is InChI=1S/C23H26O5SSi/c1-4-18-22-20(21(25)19(24)15-28-22)23(18,29(26,27)16-11-7-5-8-12-16)30(2,3)17-13-9-6-10-14-17/h1,5-14,18-22,24-25H,15H2,2-3H3/t18-,19+,20?,21?,22?,23-/m0/s1.
What are the key properties of (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol?
(4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol has a molecular weight of 442.61 g/mol, XLogP of 1.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,7R,8S)-7-(benzenesulfonyl)-7-[dimethyl(phenyl)silyl]-8-ethynyl-2-oxabicyclo[4.2.0]octane-4,5-diol is sourced from PubChem (CID 138980721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).