(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one

C20H30O2SSi — CID 10713706

IUPAC(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2CC[C@H]1C(=O)[C@H]2Sc1ccccc1
InChIInChI=1S/C20H30O2SSi/c1-20(2,3)24(4,5)22-17-13-14-11-12-16(17)18(21)19(14)23-15-9-7-6-8-10-15/h6-10,14,16-17,19H,11-13H2,1-5H3/t14-,16+,17-,19-/m0/s1
InChIKeyCPHXHRUOSGFDCD-RUENVJTFSA-N
MW362.61 g/mol
LogP5.54
Rot. Bonds4

About (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one

(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one (PubChem CID 10713706) has the molecular formula C20H30O2SSi and a molecular weight of 362.61 g/mol. Its IUPAC name is (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
PubChem CID10713706
Molecular FormulaC20H30O2SSi
Molecular Weight362.61 g/mol
Exact Mass362.17
IUPAC Name(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2CC[C@H]1C(=O)[C@H]2Sc1ccccc1
InChIInChI=1S/C20H30O2SSi/c1-20(2,3)24(4,5)22-17-13-14-11-12-16(17)18(21)19(14)23-15-9-7-6-8-10-15/h6-10,14,16-17,19H,11-13H2,1-5H3/t14-,16+,17-,19-/m0/s1
InChIKeyCPHXHRUOSGFDCD-RUENVJTFSA-N
XLogP5.54
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.61
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The IUPAC name of (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one (CID 10713706) is (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The canonical SMILES for (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one is CC(C)(C)[Si](C)(C)O[C@H]1C[C@@H]2CC[C@H]1C(=O)[C@H]2Sc1ccccc1.
What is the InChIKey of (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
The InChIKey is CPHXHRUOSGFDCD-RUENVJTFSA-N. The full InChI is InChI=1S/C20H30O2SSi/c1-20(2,3)24(4,5)22-17-13-14-11-12-16(17)18(21)19(14)23-15-9-7-6-8-10-15/h6-10,14,16-17,19H,11-13H2,1-5H3/t14-,16+,17-,19-/m0/s1.
What are the key properties of (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one?
(1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one has a molecular weight of 362.61 g/mol, XLogP of 5.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,4S,6S)-6-[tert-butyl(dimethyl)silyl]oxy-3-phenylsulfanylbicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 10713706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).