(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one

C21H30O3SSi — CID 100952100

IUPAC(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one
SMILESC=C(C[C@]1(S(=O)(=O)c2ccccc2)C(=O)C2CCC1CC2)C[Si](C)(C)C
InChIInChI=1S/C21H30O3SSi/c1-16(15-26(2,3)4)14-21(18-12-10-17(11-13-18)20(21)22)25(23,24)19-8-6-5-7-9-19/h5-9,17-18H,1,10-15H2,2-4H3/t17?,18?,21-/m1/s1
InChIKeyXSLMVCQQRYUUSB-WIXQSORDSA-N
MW390.62 g/mol
LogP4.87
Rot. Bonds6

About (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one

(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one (PubChem CID 100952100) has the molecular formula C21H30O3SSi and a molecular weight of 390.62 g/mol. Its IUPAC name is (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one.

Molecular Properties

Compound Name(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one
PubChem CID100952100
Molecular FormulaC21H30O3SSi
Molecular Weight390.62 g/mol
Exact Mass390.17
IUPAC Name(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one
SMILESC=C(C[C@]1(S(=O)(=O)c2ccccc2)C(=O)C2CCC1CC2)C[Si](C)(C)C
InChIInChI=1S/C21H30O3SSi/c1-16(15-26(2,3)4)14-21(18-12-10-17(11-13-18)20(21)22)25(23,24)19-8-6-5-7-9-19/h5-9,17-18H,1,10-15H2,2-4H3/t17?,18?,21-/m1/s1
InChIKeyXSLMVCQQRYUUSB-WIXQSORDSA-N
XLogP4.87
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one 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

cis-(2R,3R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 25163012
(1R,4S,6S)-6-(benzenesulfonylmethyl)bicyclo[2.2.2]octan-2-one
CID 11033197
(1S,2R,6R,10S)-2-(benzenesulfonyl)-6-methyltricyclo[4.4.0.02,10]dec-7-en-3-one
CID 16069675
2-(Benzenesulfonyl)-2-(4-trimethylsilylbut-2-enyl)cyclohexan-1-one
CID 74074484
5-(Benzenesulfonyl)-1,3-dimethylbicyclo[2.2.2]octan-2-one
CID 86052396
2-(Benzenesulfonyl)-2-phenyl-3-trimethylsilylcyclopropan-1-one
CID 100933067
1-[(1S,2S,3R,4R)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone
CID 11233222
1-[(1R,2S,3R,4S)-3-(benzenesulfonyl)-2-bicyclo[2.2.2]oct-5-enyl]-2,2,2-trifluoroethanone
CID 11244842
(2R)-2-(benzenesulfonyl)-2-benzyl-3-(2-oxopropyl)cyclohexan-1-one
CID 73758848
2-Methyl-3-(4-methylphenyl)sulfonyl-5-propan-2-ylcyclohexan-1-one
CID 149930605
(3,4-Dimethylcyclohexyl)-[4-[4-(3,4-dimethylcyclohexyl)sulfonyl-2-methylphenyl]-3-methylcyclohexyl]methanone
CID 163898795
(4aR,4bS,6aS,10aS,10bS)-7-[(2S)-1-(benzenesulfonyl)propan-2-yl]-4a,6a-dimethyl-3,4,4b,5,6,7,8,9,10,10a,10b,11-dodecahydro-1H-chrysen-2-one
CID 167490574

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one?
The IUPAC name of (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one (CID 100952100) is (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one.
What is the SMILES notation for (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one?
The canonical SMILES for (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one is C=C(C[C@]1(S(=O)(=O)c2ccccc2)C(=O)C2CCC1CC2)C[Si](C)(C)C.
What is the InChIKey of (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one?
The InChIKey is XSLMVCQQRYUUSB-WIXQSORDSA-N. The full InChI is InChI=1S/C21H30O3SSi/c1-16(15-26(2,3)4)14-21(18-12-10-17(11-13-18)20(21)22)25(23,24)19-8-6-5-7-9-19/h5-9,17-18H,1,10-15H2,2-4H3/t17?,18?,21-/m1/s1.
What are the key properties of (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one?
(3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one has a molecular weight of 390.62 g/mol, XLogP of 4.87, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(benzenesulfonyl)-3-[2-(trimethylsilylmethyl)prop-2-enyl]bicyclo[2.2.2]octan-2-one is sourced from PubChem (CID 100952100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).