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

C33H34N2O10S — CID 54749414

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

propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (PubChem CID 54749414) has the molecular formula C33H34N2O10S and a molecular weight of 650.71 g/mol. Its IUPAC name is propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-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)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• PubChem CID: 54749414
• Molecular Formula: C33H34N2O10S
• Molecular Weight: 650.71 g/mol
• Exact Mass: 650.19
• IUPAC Name: propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate
• SMILES: COc1c(C)cc2c(c1O)[C@@H]1C(=Cc3cc4c(c(C)c3OS(=O)(=O)c3ccc(C)cc3)OCO4)NC(=O)[C@H](C2)N1C(=O)OC(C)C
• InChI: InChI=1S/C33H34N2O10S/c1-16(2)44-33(38)35-24-13-20-11-18(4)29(41-6)28(36)26(20)27(35)23(34-32(24)37)12-21-14-25-31(43-15-42-25)19(5)30(21)45-46(39,40)22-9-7-17(3)8-10-22/h7-12,14,16,24,27,36H,13,15H2,1-6H3,(H,34,37)/t24-,27-/m0/s1
• InChIKey: KZLWVXQVGKBBJG-IGKIAQTJSA-N
• XLogP: 4.81
• TPSA: 149.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	650.71
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-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)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate (CID 54749414) is propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-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)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-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)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is COc1c(C)cc2c(c1O)[C@@H]1C(=Cc3cc4c(c(C)c3OS(=O)(=O)c3ccc(C)cc3)OCO4)NC(=O)[C@H](C2)N1C(=O)OC(C)C.

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

The InChIKey is KZLWVXQVGKBBJG-IGKIAQTJSA-N. The full InChI is InChI=1S/C33H34N2O10S/c1-16(2)44-33(38)35-24-13-20-11-18(4)29(41-6)28(36)26(20)27(35)23(34-32(24)37)12-21-14-25-31(43-15-42-25)19(5)30(21)45-46(39,40)22-9-7-17(3)8-10-22/h7-12,14,16,24,27,36H,13,15H2,1-6H3,(H,34,37)/t24-,27-/m0/s1.

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

propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate has a molecular weight of 650.71 g/mol, XLogP of 4.81, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (1R,9S)-3-hydroxy-4-methoxy-5-methyl-12-[[7-methyl-6-(4-methylphenyl)sulfonyloxy-1,3-benzodioxol-5-yl]methylidene]-10-oxo-11,13-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxylate is sourced from PubChem (CID 54749414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).