(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one

C17H18O2S — CID 11011600

IUPAC(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESO=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCCC[C@@H]13)O2
InChIInChI=1S/C17H18O2S/c18-15-13-8-4-5-10-17(13)11-9-14(19-17)16(15)20-12-6-2-1-3-7-12/h1-3,6-7,9,11,13-14,16H,4-5,8,10H2/t13-,14-,16+,17+/m0/s1
InChIKeyRTLNWPRUFMGJAC-XJNFMUPTSA-N
MW286.40 g/mol
LogP3.61
Rot. Bonds2

About (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one

(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (PubChem CID 11011600) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.

Molecular Properties

Compound Name(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
PubChem CID11011600
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
SMILESO=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCCC[C@@H]13)O2
InChIInChI=1S/C17H18O2S/c18-15-13-8-4-5-10-17(13)11-9-14(19-17)16(15)20-12-6-2-1-3-7-12/h1-3,6-7,9,11,13-14,16H,4-5,8,10H2/t13-,14-,16+,17+/m0/s1
InChIKeyRTLNWPRUFMGJAC-XJNFMUPTSA-N
XLogP3.61
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 ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one with MolForge

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Related Compounds

(1S,6S,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11393732
(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(1S,6R,8R,9S)-2,2,6,9-tetramethyl-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 101274646
1-Phenylsulfanyl-9-oxatricyclo[4.2.1.12,5]dec-7-en-10-one
CID 138969227
(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
(1R,5S,6R)-1-methyl-6-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10490798
(1R,5S,7S)-1-methyl-7-phenylsulfanyl-8-oxabicyclo[3.2.1]octan-3-one
CID 10538533
(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
(1R,5R,8S)-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 11065588
(1R,6S,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11119703
(1S,2S,8R,9R)-10-phenylsulfanyl-12-oxatricyclo[7.2.1.02,8]dodec-10-en-3-one
CID 11781136

Frequently Asked Questions

What is the IUPAC name of (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The IUPAC name of (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one (CID 11011600) is (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one.
What is the SMILES notation for (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The canonical SMILES for (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is O=C1[C@H](Sc2ccccc2)[C@@H]2C=C[C@@]3(CCCC[C@@H]13)O2.
What is the InChIKey of (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
The InChIKey is RTLNWPRUFMGJAC-XJNFMUPTSA-N. The full InChI is InChI=1S/C17H18O2S/c18-15-13-8-4-5-10-17(13)11-9-14(19-17)16(15)20-12-6-2-1-3-7-12/h1-3,6-7,9,11,13-14,16H,4-5,8,10H2/t13-,14-,16+,17+/m0/s1.
What are the key properties of (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one?
(1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one has a molecular weight of 286.40 g/mol, XLogP of 3.61, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one is sourced from PubChem (CID 11011600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).