(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol

C26H42O4SSi2 — CID 53308774

IUPAC(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol
SMILESCC[Si](CC)(CC)[C@]1(S(=O)(=O)c2ccccc2)[C@H](C#C[Si](C)(C)C)[C@]2(OC)CCC[C@@H](O)[C@@H]21
InChIInChI=1S/C26H42O4SSi2/c1-8-33(9-2,10-3)26(31(28,29)21-15-12-11-13-16-21)23(18-20-32(5,6)7)25(30-4)19-14-17-22(27)24(25)26/h11-13,15-16,22-24,27H,8-10,14,17,19H2,1-7H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyIZUJJHCUVMQPSN-WSGIOKLISA-N
MW506.86 g/mol
LogP5.30
Rot. Bonds7

About (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol

(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol (PubChem CID 53308774) has the molecular formula C26H42O4SSi2 and a molecular weight of 506.86 g/mol. Its IUPAC name is (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol.

Molecular Properties

Compound Name(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol
PubChem CID53308774
Molecular FormulaC26H42O4SSi2
Molecular Weight506.86 g/mol
Exact Mass506.23
IUPAC Name(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol
SMILESCC[Si](CC)(CC)[C@]1(S(=O)(=O)c2ccccc2)[C@H](C#C[Si](C)(C)C)[C@]2(OC)CCC[C@@H](O)[C@@H]21
InChIInChI=1S/C26H42O4SSi2/c1-8-33(9-2,10-3)26(31(28,29)21-15-12-11-13-16-21)23(18-20-32(5,6)7)25(30-4)19-14-17-22(27)24(25)26/h11-13,15-16,22-24,27H,8-10,14,17,19H2,1-7H3/t22-,23-,24+,25-,26-/m1/s1
InChIKeyIZUJJHCUVMQPSN-WSGIOKLISA-N
XLogP5.30
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500506.86
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-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

(1S,2R,6R,7S,8R)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol
CID 101787794
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol?
The IUPAC name of (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol (CID 53308774) is (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol.
What is the SMILES notation for (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol?
The canonical SMILES for (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol is CC[Si](CC)(CC)[C@]1(S(=O)(=O)c2ccccc2)[C@H](C#C[Si](C)(C)C)[C@]2(OC)CCC[C@@H](O)[C@@H]21.
What is the InChIKey of (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol?
The InChIKey is IZUJJHCUVMQPSN-WSGIOKLISA-N. The full InChI is InChI=1S/C26H42O4SSi2/c1-8-33(9-2,10-3)26(31(28,29)21-15-12-11-13-16-21)23(18-20-32(5,6)7)25(30-4)19-14-17-22(27)24(25)26/h11-13,15-16,22-24,27H,8-10,14,17,19H2,1-7H3/t22-,23-,24+,25-,26-/m1/s1.
What are the key properties of (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol?
(1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol has a molecular weight of 506.86 g/mol, XLogP of 5.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,6R,7R,8S)-8-(benzenesulfonyl)-6-methoxy-8-triethylsilyl-7-(2-trimethylsilylethynyl)bicyclo[4.2.0]octan-2-ol is sourced from PubChem (CID 53308774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).