(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

C17H18O2S — CID 15723424

IUPAC(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESC[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)C2=O
InChIInChI=1S/C17H18O2S/c1-16-9-5-10-17(16)11-8-13(19-17)14(15(16)18)20-12-6-3-2-4-7-12/h2-4,6-8,11,13-14H,5,9-10H2,1H3/t13-,14?,16-,17+/m0/s1
InChIKeyCHIDJBZSSWGZNX-YTTRVJOFSA-N
MW286.40 g/mol
LogP3.61
Rot. Bonds2

About (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one

(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (PubChem CID 15723424) has the molecular formula C17H18O2S and a molecular weight of 286.40 g/mol. Its IUPAC name is (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.

Molecular Properties

Compound Name(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
PubChem CID15723424
Molecular FormulaC17H18O2S
Molecular Weight286.40 g/mol
Exact Mass286.10
IUPAC Name(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
SMILESC[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)C2=O
InChIInChI=1S/C17H18O2S/c1-16-9-5-10-17(16)11-8-13(19-17)14(15(16)18)20-12-6-3-2-4-7-12/h2-4,6-8,11,13-14H,5,9-10H2,1H3/t13-,14?,16-,17+/m0/s1
InChIKeyCHIDJBZSSWGZNX-YTTRVJOFSA-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'}

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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
(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
(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
(1R,2S,6R,7R)-1,4,4-trimethyl-9-(phenylsulfanylmethyl)-11-oxatricyclo[5.3.1.02,6]undec-8-ene-8-carbaldehyde
CID 10617303
(1S,2S,7S,8R)-6,6-dimethyl-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
CID 10859570
(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
(1R,6S,8R,9S)-8-phenylsulfanyl-12-oxatricyclo[7.2.1.01,6]dodec-10-en-7-one
CID 11119703
(1R,5S,7S,8S)-6-methylidene-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-ene
CID 11459916

Frequently Asked Questions

What is the IUPAC name of (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The IUPAC name of (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one (CID 15723424) is (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one.
What is the SMILES notation for (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The canonical SMILES for (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is C[C@@]12CCC[C@@]13C=C[C@H](O3)C(Sc1ccccc1)C2=O.
What is the InChIKey of (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
The InChIKey is CHIDJBZSSWGZNX-YTTRVJOFSA-N. The full InChI is InChI=1S/C17H18O2S/c1-16-9-5-10-17(16)11-8-13(19-17)14(15(16)18)20-12-6-3-2-4-7-12/h2-4,6-8,11,13-14H,5,9-10H2,1H3/t13-,14?,16-,17+/m0/s1.
What are the key properties of (1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one?
(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-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,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one is sourced from PubChem (CID 15723424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).