2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone

C17H18O4S — CID 15473259

IUPAC2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESC[C@]12C=C[C@H](O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-16-9-8-14(21-16)13-7-10-17(13,16)15(18)11-22(19,20)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-,16+,17-/m0/s1
InChIKeyXOWOLNPOOKWZMG-DIECFANBSA-N
MW318.39 g/mol
LogP2.15
Rot. Bonds4

About 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone

2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (PubChem CID 15473259) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
PubChem CID15473259
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESC[C@]12C=C[C@H](O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C17H18O4S/c1-16-9-8-14(21-16)13-7-10-17(13,16)15(18)11-22(19,20)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-,16+,17-/m0/s1
InChIKeyXOWOLNPOOKWZMG-DIECFANBSA-N
XLogP2.15
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1S,4E,9S,10R,14S)-7-(benzenesulfonyl)-12-methoxy-4-methyl-14-(4-methylpent-3-enyl)-11-oxatricyclo[7.5.0.010,14]tetradec-4-en-8-one
CID 12000346
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(2R)-5,5-dimethyloxolan-2-yl]methyl]-4-methyloxolan-2-yl]acetaldehyde
CID 117808853
(1S,6S,8R,9S)-8-(benzenesulfonyl)-2,2,6,9-tetramethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 398474
(1R,2S,6R,7R)-9-(benzenesulfinylmethyl)-1,4,4-trimethyl-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10618405
(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 10936056
(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10968720
(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10979623
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473258
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473260

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (CID 15473259) is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone.
What is the SMILES notation for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is C[C@]12C=C[C@H](O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The InChIKey is XOWOLNPOOKWZMG-DIECFANBSA-N. The full InChI is InChI=1S/C17H18O4S/c1-16-9-8-14(21-16)13-7-10-17(13,16)15(18)11-22(19,20)12-5-3-2-4-6-12/h2-6,8-9,13-14H,7,10-11H2,1H3/t13-,14-,16+,17-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone has a molecular weight of 318.39 g/mol, XLogP of 2.15, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is sourced from PubChem (CID 15473259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).