(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

C16H16O4S — CID 10968720

IUPAC(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H16O4S/c17-12-8-4-7-11-15(12)13-9-14(16(11)20-13)21(18,19)10-5-2-1-3-6-10/h1-3,5-6,9,11,13,15-16H,4,7-8H2/t11-,13-,15-,16-/m1/s1
InChIKeyJTCFJPWCWOQBJJ-UIBBOPPKSA-N
MW304.37 g/mol
LogP2.11
Rot. Bonds2

About (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one

(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 10968720) has the molecular formula C16H16O4S and a molecular weight of 304.37 g/mol. Its IUPAC name is (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID10968720
Molecular FormulaC16H16O4S
Molecular Weight304.37 g/mol
Exact Mass304.08
IUPAC Name(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H16O4S/c17-12-8-4-7-11-15(12)13-9-14(16(11)20-13)21(18,19)10-5-2-1-3-6-10/h1-3,5-6,9,11,13,15-16H,4,7-8H2/t11-,13-,15-,16-/m1/s1
InChIKeyJTCFJPWCWOQBJJ-UIBBOPPKSA-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

(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(1S,2S,6R,7R)-8-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11077130
(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226
(3aS,7aR)-7a-(benzenesulfonyl)-3,3a,4,5,6,7-hexahydro-2-benzofuran-1-one
CID 10423788
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10858631
(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859570
(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
(3R,3aR,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 11255669
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136
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 (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (CID 10968720) is (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is O=C1CCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is JTCFJPWCWOQBJJ-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H16O4S/c17-12-8-4-7-11-15(12)13-9-14(16(11)20-13)21(18,19)10-5-2-1-3-6-10/h1-3,5-6,9,11,13,15-16H,4,7-8H2/t11-,13-,15-,16-/m1/s1.
What are the key properties of (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-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 (1S,2S,7R,8R)-9-(benzenesulfonyl)-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 10968720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).