(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one

C17H18O4S — CID 10936056

IUPAC(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H18O4S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)21-14)22(19,20)11-6-2-1-3-7-11/h1-3,6-7,10,12,14,16-17H,4-5,8-9H2/t12-,14-,16-,17-/m1/s1
InChIKeyILTOLHMCIQXZHQ-ODVANORSSA-N
MW318.39 g/mol
LogP2.50
Rot. Bonds2

About (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one

(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one (PubChem CID 10936056) has the molecular formula C17H18O4S and a molecular weight of 318.39 g/mol. Its IUPAC name is (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
PubChem CID10936056
Molecular FormulaC17H18O4S
Molecular Weight318.39 g/mol
Exact Mass318.09
IUPAC Name(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H18O4S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)21-14)22(19,20)11-6-2-1-3-7-11/h1-3,6-7,10,12,14,16-17H,4-5,8-9H2/t12-,14-,16-,17-/m1/s1
InChIKeyILTOLHMCIQXZHQ-ODVANORSSA-N
XLogP2.50
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.39
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R,5R)-3-(benzenesulfonyl)-3,4-bis(prop-2-enyl)-5-propyloxolan-2-one
CID 11739536
(3S,4R,5R)-3-(benzenesulfonyl)-3-but-3-enyl-4-prop-2-enyl-5-propyloxolan-2-one
CID 44580244
(3R,3aS,7aS)-7a-(benzenesulfonyl)-3-propyl-3,3a,4,7-tetrahydro-2-benzofuran-1-one
CID 44580245
(3R,3aR,8aS)-8a-(benzenesulfonyl)-3-propyl-3a,4,7,8-tetrahydro-3H-cyclohepta[c]furan-1-one
CID 44580279
(1S,2S,6R,7R)-8-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11077130
2-[(2S,3R,4R,5R)-3-(benzenesulfonylmethyl)-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]acetaldehyde
CID 58370637
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10858631
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The IUPAC name of (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one (CID 10936056) is (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one.
What is the SMILES notation for (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The canonical SMILES for (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one is O=C1CCCC[C@@H]2[C@H]1[C@H]1C=C(S(=O)(=O)c3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The InChIKey is ILTOLHMCIQXZHQ-ODVANORSSA-N. The full InChI is InChI=1S/C17H18O4S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)21-14)22(19,20)11-6-2-1-3-7-11/h1-3,6-7,10,12,14,16-17H,4-5,8-9H2/t12-,14-,16-,17-/m1/s1.
What are the key properties of (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
(1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one has a molecular weight of 318.39 g/mol, XLogP of 2.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-10-(benzenesulfonyl)-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one is sourced from PubChem (CID 10936056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).