(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one

C20H26O4SSi — CID 162411361

IUPAC(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
SMILESC[Si](C)(C)[C@H]1C=C2CCC[C@H]3OC(=O)[C@@H]([C@@H]23)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O4SSi/c1-26(2,3)16-12-13-8-7-11-15-17(13)18(20(21)24-15)19(16)25(22,23)14-9-5-4-6-10-14/h4-6,9-10,12,15-19H,7-8,11H2,1-3H3/t15-,16+,17+,18+,19-/m1/s1
InChIKeyLXBJNQIAESXXOY-HVMFNXBNSA-N
MW390.58 g/mol
LogP3.82
Rot. Bonds3

About (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one

(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one (PubChem CID 162411361) has the molecular formula C20H26O4SSi and a molecular weight of 390.58 g/mol. Its IUPAC name is (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one.

Molecular Properties

Compound Name(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
PubChem CID162411361
Molecular FormulaC20H26O4SSi
Molecular Weight390.58 g/mol
Exact Mass390.13
IUPAC Name(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one
SMILESC[Si](C)(C)[C@H]1C=C2CCC[C@H]3OC(=O)[C@@H]([C@@H]23)[C@@H]1S(=O)(=O)c1ccccc1
InChIInChI=1S/C20H26O4SSi/c1-26(2,3)16-12-13-8-7-11-15-17(13)18(20(21)24-15)19(16)25(22,23)14-9-5-4-6-10-14/h4-6,9-10,12,15-19H,7-8,11H2,1-3H3/t15-,16+,17+,18+,19-/m1/s1
InChIKeyLXBJNQIAESXXOY-HVMFNXBNSA-N
XLogP3.82
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.58
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The IUPAC name of (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one (CID 162411361) is (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one.
What is the SMILES notation for (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The canonical SMILES for (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one is C[Si](C)(C)[C@H]1C=C2CCC[C@H]3OC(=O)[C@@H]([C@@H]23)[C@@H]1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
The InChIKey is LXBJNQIAESXXOY-HVMFNXBNSA-N. The full InChI is InChI=1S/C20H26O4SSi/c1-26(2,3)16-12-13-8-7-11-15-17(13)18(20(21)24-15)19(16)25(22,23)14-9-5-4-6-10-14/h4-6,9-10,12,15-19H,7-8,11H2,1-3H3/t15-,16+,17+,18+,19-/m1/s1.
What are the key properties of (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one?
(1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one has a molecular weight of 390.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S,6S,12S)-5-(benzenesulfonyl)-6-trimethylsilyl-2-oxatricyclo[6.3.1.04,12]dodec-7-en-3-one is sourced from PubChem (CID 162411361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).