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

C16H16O2S — CID 10858631

IUPAC(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@@H]2[C@H]1[C@H]1C=C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H16O2S/c17-12-8-4-7-11-15(12)13-9-14(16(11)18-13)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
InChIKeyAPTSMBDFGIULNP-UIBBOPPKSA-N
MW272.37 g/mol
LogP3.43
Rot. Bonds2

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

(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (PubChem CID 10858631) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.

Molecular Properties

Compound Name(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
PubChem CID10858631
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one
SMILESO=C1CCC[C@@H]2[C@H]1[C@H]1C=C(Sc3ccccc3)[C@@H]2O1
InChIInChI=1S/C16H16O2S/c17-12-8-4-7-11-15(12)13-9-14(16(11)18-13)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
InChIKeyAPTSMBDFGIULNP-UIBBOPPKSA-N
XLogP3.43
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

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Launch Full Analysis

Related Compounds

(3aS,7aR)-1,1-bis(phenylsulfanyl)-3,3a,5,6,7,7a-hexahydro-2-benzofuran-4-one
CID 102268226
[(2S)-1-[(1R)-2-oxo-1-phenylsulfanylcyclohexyl]but-3-en-2-yl] acetate
CID 10426045
(4R,5S)-5-(2-oxocyclohexyl)-4-phenylsulfanyloxolan-2-one
CID 10732260
(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,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 (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The IUPAC name of (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one (CID 10858631) is (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one.
What is the SMILES notation for (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The canonical SMILES for (1S,2S,7R,8R)-9-phenylsulfanyl-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(Sc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
The InChIKey is APTSMBDFGIULNP-UIBBOPPKSA-N. The full InChI is InChI=1S/C16H16O2S/c17-12-8-4-7-11-15(12)13-9-14(16(11)18-13)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-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one?
(1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one has a molecular weight of 272.37 g/mol, XLogP of 3.43, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,7R,8R)-9-phenylsulfanyl-11-oxatricyclo[6.2.1.02,7]undec-9-en-3-one is sourced from PubChem (CID 10858631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).