propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

C47H46N2O10S — CID 122407996

About propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate

propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 122407996) has the molecular formula C47H46N2O10S and a molecular weight of 830.96 g/mol. Its IUPAC name is propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 122407996
• Molecular Formula: C47H46N2O10S
• Molecular Weight: 830.96 g/mol
• Exact Mass: 830.29
• IUPAC Name: propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: COc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1C(=Cc3cc4c(c(C)c3OS(=O)(=O)c3ccc(C)cc3)OCO4)N(Cc3ccccc3)C(=O)[C@H](C2)N1C(=O)OC(C)C
• InChI: InChI=1S/C47H46N2O10S/c1-28(2)58-47(51)49-38-22-34-21-30(4)42(54-6)45(55-26-33-15-11-8-12-16-33)40(34)41(49)37(48(46(38)50)25-32-13-9-7-10-14-32)23-35-24-39-44(57-27-56-39)31(5)43(35)59-60(52,53)36-19-17-29(3)18-20-36/h7-21,23-24,28,38,41H,22,25-27H2,1-6H3/t38-,41-/m0/s1
• InChIKey: VWKALTAGFAXDCK-HPJJWIKHSA-N
• XLogP: 8.59
• TPSA: 130.14 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.96
LogP ≤ 5	8.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The IUPAC name of propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 122407996) is propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate.

What is the SMILES notation for propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The canonical SMILES for propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COc1c(C)cc2c(c1OCc1ccccc1)[C@@H]1C(=Cc3cc4c(c(C)c3OS(=O)(=O)c3ccc(C)cc3)OCO4)N(Cc3ccccc3)C(=O)[C@H](C2)N1C(=O)OC(C)C.

What is the InChIKey of propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

The InChIKey is VWKALTAGFAXDCK-HPJJWIKHSA-N. The full InChI is InChI=1S/C47H46N2O10S/c1-28(2)58-47(51)49-38-22-34-21-30(4)42(54-6)45(55-26-33-15-11-8-12-16-33)40(34)41(49)37(48(46(38)50)25-32-13-9-7-10-14-32)23-35-24-39-44(57-27-56-39)31(5)43(35)59-60(52,53)36-19-17-29(3)18-20-36/h7-21,23-24,28,38,41H,22,25-27H2,1-6H3/t38-,41-/m0/s1.

What are the key properties of propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate?

propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 830.96 g/mol, XLogP of 8.59, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R,9S)-11-benzyl-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-3-phenylmethoxy-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 122407996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).