(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C16H16O4S — CID 10979623

IUPAC(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-16-11(7-8-13(16)17)15-12(9-14(16)20-15)21(18,19)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1
InChIKeyQOBIBCFYYJUSPG-AEAUEXCSSA-N
MW304.37 g/mol
LogP2.11
Rot. Bonds2

About (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 10979623) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID10979623
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1S(=O)(=O)c1ccccc1
InChIInChI=1S/C16H16O4S/c1-16-11(7-8-13(16)17)15-12(9-14(16)20-15)21(18,19)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1
InChIKeyQOBIBCFYYJUSPG-AEAUEXCSSA-N
XLogP2.11
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.37
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,2S,6R,7R)-8-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11077130
(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
(1S,2S,6R,7R)-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11010670
(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11022030
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
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
(1S,3aR,6aS)-3a-(benzenesulfonyl)-1-pentyl-4,5,6,6a-tetrahydro-1H-cyclopenta[c]furan-3-one
CID 15483070
Ethyl (3AR,4R)-5,5-dimethyl-2-oxo-4-[3-(phenylsulfonyl)propyl]-2,3,3A,4,5,6-hexahydro-1-pentalenecarboxylate
CID 95565131

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 10979623) is (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is C[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1S(=O)(=O)c1ccccc1.
What is the InChIKey of (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is QOBIBCFYYJUSPG-AEAUEXCSSA-N. The full InChI is InChI=1S/C16H16O4S/c1-16-11(7-8-13(16)17)15-12(9-14(16)20-15)21(18,19)10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one has a molecular weight of 304.37 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 10979623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).