(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

C16H16O2S — CID 11022030

IUPAC(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1
InChIInChI=1S/C16H16O2S/c1-16-11(7-8-13(16)17)15-12(9-14(16)18-15)19-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1
InChIKeyKNXLMDLTVOFMMS-AEAUEXCSSA-N
MW272.37 g/mol
LogP3.43
Rot. Bonds2

About (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one

(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (PubChem CID 11022030) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.

Molecular Properties

Compound Name(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
PubChem CID11022030
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
SMILESC[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1
InChIInChI=1S/C16H16O2S/c1-16-11(7-8-13(16)17)15-12(9-14(16)18-15)19-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1
InChIKeyKNXLMDLTVOFMMS-AEAUEXCSSA-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 (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S,2S,6R,7R)-8-(benzenesulfonyl)-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11077130
(1R,5R,8S)-5-methyl-7-phenylsulfanyl-11-oxatricyclo[6.2.1.01,5]undec-9-en-6-one
CID 15723424
(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,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
(1R,2S,6R,7R)-8-(benzenesulfonyl)-2-methyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 10979623
(1S,2S,6R,7R)-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one
CID 11010670
(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,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The IUPAC name of (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one (CID 11022030) is (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one.
What is the SMILES notation for (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The canonical SMILES for (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is C[C@]12C(=O)CC[C@H]1[C@H]1O[C@@H]2C=C1Sc1ccccc1.
What is the InChIKey of (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
The InChIKey is KNXLMDLTVOFMMS-AEAUEXCSSA-N. The full InChI is InChI=1S/C16H16O2S/c1-16-11(7-8-13(16)17)15-12(9-14(16)18-15)19-10-5-3-2-4-6-10/h2-6,9,11,14-15H,7-8H2,1H3/t11-,14+,15+,16+/m0/s1.
What are the key properties of (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one?
(1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-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 (1R,2S,6R,7R)-2-methyl-8-phenylsulfanyl-10-oxatricyclo[5.2.1.02,6]dec-8-en-3-one is sourced from PubChem (CID 11022030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).