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

C17H18O2S — CID 11781136

IUPAC(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@H]1C=C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H18O2S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)19-14)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
InChIKeyKYHWWRJAQXLBLZ-ODVANORSSA-N
MW286.40 g/mol
LogP3.82
Rot. Bonds2

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

(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one (PubChem CID 11781136) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one.

Molecular Properties

Compound Name(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
PubChem CID11781136
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
SMILESO=C1CCCC[C@@H]2[C@H]1[C@H]1C=C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H18O2S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)19-14)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
InChIKeyKYHWWRJAQXLBLZ-ODVANORSSA-N
XLogP3.82
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
1-(3-Methyloxolan-2-yl)-5-phenylsulfanylhexan-3-one
CID 10880877
(1S,5S,6R)-6-methyl-1-(phenylsulfanylmethyl)-8-oxabicyclo[3.2.1]octan-3-one
CID 10611520
(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
(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,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11011600
(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11022030
(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
CID 11046448
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588

Frequently Asked Questions

What is the IUPAC name of (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The IUPAC name of (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one (CID 11781136) is (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one.
What is the SMILES notation for (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The canonical SMILES for (1S,2S,8R,9R)-10-phenylsulfanyl-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(Sc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
The InChIKey is KYHWWRJAQXLBLZ-ODVANORSSA-N. The full InChI is InChI=1S/C17H18O2S/c18-13-9-5-4-8-12-16(13)14-10-15(17(12)19-14)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-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one?
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one has a molecular weight of 286.40 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one is sourced from PubChem (CID 11781136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).