methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate

C22H27NO5S — CID 101368610

IUPACmethyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(C=O)[C@@H]2C3=C1CC[C@H]3CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO5S/c1-14-4-7-16(8-5-14)29(26,27)23-11-10-15-6-9-17-18(21(25)28-3)12-22(2,13-24)20(23)19(15)17/h4-5,7-8,13,15,18,20H,6,9-12H2,1-3H3/t15-,18-,20-,22-/m0/s1
InChIKeyFTYQHORLBSCZLD-LYKNXKPOSA-N
MW417.53 g/mol
LogP2.86
Rot. Bonds4

About methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate

methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate (PubChem CID 101368610) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate.

Molecular Properties

Compound Namemethyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate
PubChem CID101368610
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namemethyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate
SMILESCOC(=O)[C@H]1C[C@@](C)(C=O)[C@@H]2C3=C1CC[C@H]3CCN2S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C22H27NO5S/c1-14-4-7-16(8-5-14)29(26,27)23-11-10-15-6-9-17-18(21(25)28-3)12-22(2,13-24)20(23)19(15)17/h4-5,7-8,13,15,18,20H,6,9-12H2,1-3H3/t15-,18-,20-,22-/m0/s1
InChIKeyFTYQHORLBSCZLD-LYKNXKPOSA-N
XLogP2.86
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate?
The IUPAC name of methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate (CID 101368610) is methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate.
What is the SMILES notation for methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate?
The canonical SMILES for methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate is COC(=O)[C@H]1C[C@@](C)(C=O)[C@@H]2C3=C1CC[C@H]3CCN2S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate?
The InChIKey is FTYQHORLBSCZLD-LYKNXKPOSA-N. The full InChI is InChI=1S/C22H27NO5S/c1-14-4-7-16(8-5-14)29(26,27)23-11-10-15-6-9-17-18(21(25)28-3)12-22(2,13-24)20(23)19(15)17/h4-5,7-8,13,15,18,20H,6,9-12H2,1-3H3/t15-,18-,20-,22-/m0/s1.
What are the key properties of methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate?
methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate has a molecular weight of 417.53 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S,8S,9R,11S)-9-formyl-9-methyl-7-(4-methylphenyl)sulfonyl-7-azatricyclo[6.3.1.04,12]dodec-1(12)-ene-11-carboxylate is sourced from PubChem (CID 101368610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).