methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate

C21H26O2S — CID 15417046

IUPACmethyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
SMILESCOC(=O)[C@H]1CSC2=C([C@@H]1c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C21H26O2S/c1-20(2)15-10-11-21(20,3)18-17(15)16(13-8-6-5-7-9-13)14(12-24-18)19(22)23-4/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16+,21-/m0/s1
InChIKeyXFSNNWIUPDYDKJ-IWLLQYOYSA-N
MW342.50 g/mol
LogP5.02
Rot. Bonds2

About methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate

methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate (PubChem CID 15417046) has the molecular formula C21H26O2S and a molecular weight of 342.50 g/mol. Its IUPAC name is methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
PubChem CID15417046
Molecular FormulaC21H26O2S
Molecular Weight342.50 g/mol
Exact Mass342.17
IUPAC Namemethyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate
SMILESCOC(=O)[C@H]1CSC2=C([C@@H]1c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C
InChIInChI=1S/C21H26O2S/c1-20(2)15-10-11-21(20,3)18-17(15)16(13-8-6-5-7-9-13)14(12-24-18)19(22)23-4/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16+,21-/m0/s1
InChIKeyXFSNNWIUPDYDKJ-IWLLQYOYSA-N
XLogP5.02
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500342.50
LogP ≤ 55.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate with MolForge

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Related Compounds

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CID 127053097
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Frequently Asked Questions

What is the IUPAC name of methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate?
The IUPAC name of methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate (CID 15417046) is methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate.
What is the SMILES notation for methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate?
The canonical SMILES for methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate is COC(=O)[C@H]1CSC2=C([C@@H]1c1ccccc1)[C@H]1CC[C@]2(C)C1(C)C.
What is the InChIKey of methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate?
The InChIKey is XFSNNWIUPDYDKJ-IWLLQYOYSA-N. The full InChI is InChI=1S/C21H26O2S/c1-20(2)15-10-11-21(20,3)18-17(15)16(13-8-6-5-7-9-13)14(12-24-18)19(22)23-4/h5-9,14-16H,10-12H2,1-4H3/t14-,15+,16+,21-/m0/s1.
What are the key properties of methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate?
methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate has a molecular weight of 342.50 g/mol, XLogP of 5.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,5S,6S,8S)-1,11,11-trimethyl-6-phenyl-3-thiatricyclo[6.2.1.02,7]undec-2(7)-ene-5-carboxylate is sourced from PubChem (CID 15417046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).