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

C18H20O4S — CID 15473260

IUPAC2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-16-10-11-17(2,22-16)18(9-8-14(16)18)15(19)12-23(20,21)13-6-4-3-5-7-13/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-,16-,17+,18-/m0/s1
InChIKeyKLHLLJNIXVFIAG-OWLYRPNTSA-N
MW332.42 g/mol
LogP2.54
Rot. Bonds4

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

2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (PubChem CID 15473260) has the molecular formula C18H20O4S and a molecular weight of 332.42 g/mol. Its IUPAC name is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone.

Molecular Properties

Compound Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
PubChem CID15473260
Molecular FormulaC18H20O4S
Molecular Weight332.42 g/mol
Exact Mass332.11
IUPAC Name2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
SMILESC[C@]12C=C[C@](C)(O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1
InChIInChI=1S/C18H20O4S/c1-16-10-11-17(2,22-16)18(9-8-14(16)18)15(19)12-23(20,21)13-6-4-3-5-7-13/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-,16-,17+,18-/m0/s1
InChIKeyKLHLLJNIXVFIAG-OWLYRPNTSA-N
XLogP2.54
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.42
LogP ≤ 52.54
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,6S,8R,9S)-8-(benzenesulfonyl)-2,2,6,9-tetramethyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 398474
(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 10936056
(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-methyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone
CID 15473259

Frequently Asked Questions

What is the IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The IUPAC name of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone (CID 15473260) is 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-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)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The canonical SMILES for 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is C[C@]12C=C[C@](C)(O1)[C@@H]1CC[C@@]12C(=O)CS(=O)(=O)c1ccccc1.
What is the InChIKey of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
The InChIKey is KLHLLJNIXVFIAG-OWLYRPNTSA-N. The full InChI is InChI=1S/C18H20O4S/c1-16-10-11-17(2,22-16)18(9-8-14(16)18)15(19)12-23(20,21)13-6-4-3-5-7-13/h3-7,10-11,14H,8-9,12H2,1-2H3/t14-,16-,17+,18-/m0/s1.
What are the key properties of 2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone?
2-(benzenesulfonyl)-1-[(1R,2R,5R,6S)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone has a molecular weight of 332.42 g/mol, XLogP of 2.54, 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)-1,6-dimethyl-9-oxatricyclo[4.2.1.02,5]non-7-en-2-yl]ethanone is sourced from PubChem (CID 15473260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).