dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

C16H16O5S — CID 10426146

IUPACdimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12
InChIInChI=1S/C16H16O5S/c1-15-9-7-5-6-8-10(9)16(21-15,22-4)12(14(18)20-3)11(15)13(17)19-2/h5-8H,1-4H3/t15-,16-/m0/s1
InChIKeyYWIREFFQBJBUIY-HOTGVXAUSA-N
MW320.37 g/mol
LogP2.10
Rot. Bonds3

About dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate

dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (PubChem CID 10426146) has the molecular formula C16H16O5S and a molecular weight of 320.37 g/mol. Its IUPAC name is dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
PubChem CID10426146
Molecular FormulaC16H16O5S
Molecular Weight320.37 g/mol
Exact Mass320.07
IUPAC Namedimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12
InChIInChI=1S/C16H16O5S/c1-15-9-7-5-6-8-10(9)16(21-15,22-4)12(14(18)20-3)11(15)13(17)19-2/h5-8H,1-4H3/t15-,16-/m0/s1
InChIKeyYWIREFFQBJBUIY-HOTGVXAUSA-N
XLogP2.10
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate with MolForge

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Related Compounds

dimethyl (1S,8S)-1-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 10040793
dimethyl 1,8-diphenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 15566984
dimethyl (1R,8R)-1-methyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 98487675
dimethyl 1-methyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 623667
dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 10403855
dimethyl 1-butyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate
CID 13448874
dimethyl 1-formyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene-15,16-dicarboxylate
CID 12628125
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
dimethyl (1S,4R)-1-benzoyl-4-methyl-7-oxabicyclo[2.2.1]hept-2-ene-2,3-dicarboxylate
CID 10758780
dimethyl 3a,4,4-trimethyl-1H-pyrrolo[1,2-a]indole-2,3-dicarboxylate
CID 14166374
methyl 2-(2,2-difluorocyclopropyl)benzoate
CID 121314140
dimethyl 1,4-dimethyl-5,6-diphenylbicyclo[2.2.1]hepta-2,5-diene-2,3-dicarboxylate
CID 13237280

Frequently Asked Questions

What is the IUPAC name of dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The IUPAC name of dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate (CID 10426146) is dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is COC(=O)C1=C(C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12.
What is the InChIKey of dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
The InChIKey is YWIREFFQBJBUIY-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H16O5S/c1-15-9-7-5-6-8-10(9)16(21-15,22-4)12(14(18)20-3)11(15)13(17)19-2/h5-8H,1-4H3/t15-,16-/m0/s1.
What are the key properties of dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate?
dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate has a molecular weight of 320.37 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1S,8S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6,9-tetraene-9,10-dicarboxylate is sourced from PubChem (CID 10426146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).