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

C16H18O5S — CID 10403855

IUPACdimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12
InChIInChI=1S/C16H18O5S/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/h5-8,11-12H,1-4H3/t11-,12-,15+,16+/m1/s1
InChIKeyCFQQJGIYFXWJBM-MPTQWLOMSA-N
MW322.38 g/mol
LogP2.04
Rot. Bonds3

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

dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (PubChem CID 10403855) has the molecular formula C16H18O5S and a molecular weight of 322.38 g/mol. Its IUPAC name is dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
PubChem CID10403855
Molecular FormulaC16H18O5S
Molecular Weight322.38 g/mol
Exact Mass322.09
IUPAC Namedimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12
InChIInChI=1S/C16H18O5S/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/h5-8,11-12H,1-4H3/t11-,12-,15+,16+/m1/s1
InChIKeyCFQQJGIYFXWJBM-MPTQWLOMSA-N
XLogP2.04
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.38
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The IUPAC name of 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) is dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is COC(=O)[C@H]1[C@H](C(=O)OC)[C@]2(SC)O[C@@]1(C)c1ccccc12.
What is the InChIKey of dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The InChIKey is CFQQJGIYFXWJBM-MPTQWLOMSA-N. The full InChI is InChI=1S/C16H18O5S/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/h5-8,11-12H,1-4H3/t11-,12-,15+,16+/m1/s1.
What are the key properties of dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate has a molecular weight of 322.38 g/mol, XLogP of 2.04, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is sourced from PubChem (CID 10403855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).