(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one

C16H18O2S — CID 177423335

IUPAC(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)C(Sc1ccccc1)CC(=O)C2
InChIInChI=1S/C16H18O2S/c1-15-8-9-16(2,18-15)14(10-12(17)11-15)19-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyAREQBWBOTMDZPH-JAIYHHTPSA-N
MW274.38 g/mol
LogP3.61
Rot. Bonds2

About (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one

(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one (PubChem CID 177423335) has the molecular formula C16H18O2S and a molecular weight of 274.38 g/mol. Its IUPAC name is (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one.

Molecular Properties

Compound Name(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one
PubChem CID177423335
Molecular FormulaC16H18O2S
Molecular Weight274.38 g/mol
Exact Mass274.10
IUPAC Name(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one
SMILESC[C@]12C=C[C@](C)(O1)C(Sc1ccccc1)CC(=O)C2
InChIInChI=1S/C16H18O2S/c1-15-8-9-16(2,18-15)14(10-12(17)11-15)19-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3/t14?,15-,16+/m1/s1
InChIKeyAREQBWBOTMDZPH-JAIYHHTPSA-N
XLogP3.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.38
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

(1R,2S,5R)-1-methyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975546
(1R,2S,5R)-1,5-dimethyl-2-phenylsulfanyl-8-oxabicyclo[3.2.1]oct-6-en-3-one
CID 138975730
(1R,4R,5R,9R)-9-but-3-enyl-4-(phenylsulfanylmethyl)-12-oxatricyclo[7.2.1.01,5]dodec-10-en-7-one
CID 11046448

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one?
The IUPAC name of (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one (CID 177423335) is (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one.
What is the SMILES notation for (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one?
The canonical SMILES for (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one is C[C@]12C=C[C@](C)(O1)C(Sc1ccccc1)CC(=O)C2.
What is the InChIKey of (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one?
The InChIKey is AREQBWBOTMDZPH-JAIYHHTPSA-N. The full InChI is InChI=1S/C16H18O2S/c1-15-8-9-16(2,18-15)14(10-12(17)11-15)19-13-6-4-3-5-7-13/h3-9,14H,10-11H2,1-2H3/t14?,15-,16+/m1/s1.
What are the key properties of (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one?
(1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one has a molecular weight of 274.38 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 (1S,6S)-1,6-dimethyl-5-phenylsulfanyl-9-oxabicyclo[4.2.1]non-7-en-3-one is sourced from PubChem (CID 177423335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).