diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C24H33NO9S — CID 15479120

About diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 15479120) has the molecular formula C24H33NO9S and a molecular weight of 511.59 g/mol. Its IUPAC name is diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 15479120
• Molecular Formula: C24H33NO9S
• Molecular Weight: 511.59 g/mol
• Exact Mass: 511.19
• IUPAC Name: diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2OS(=O)(=O)c1ccc(C)cc1
• InChI: InChI=1S/C24H33NO9S/c1-7-31-20(26)18-17-16(34-35(29,30)15-11-9-14(3)10-12-15)13-24(19(17)18,21(27)32-8-2)25-22(28)33-23(4,5)6/h9-12,16-19H,7-8,13H2,1-6H3,(H,25,28)/t16-,17-,18-,19-,24-/m0/s1
• InChIKey: ABOBJDARJJNMNF-XTHUUODCSA-N
• XLogP: 2.72
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.59
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 15479120) is diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

What is the SMILES notation for diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The canonical SMILES for diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CCOC(=O)[C@H]1[C@H]2[C@@H]1[C@](NC(=O)OC(C)(C)C)(C(=O)OCC)C[C@@H]2OS(=O)(=O)c1ccc(C)cc1.

What is the InChIKey of diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The InChIKey is ABOBJDARJJNMNF-XTHUUODCSA-N. The full InChI is InChI=1S/C24H33NO9S/c1-7-31-20(26)18-17-16(34-35(29,30)15-11-9-14(3)10-12-15)13-24(19(17)18,21(27)32-8-2)25-22(28)33-23(4,5)6/h9-12,16-19H,7-8,13H2,1-6H3,(H,25,28)/t16-,17-,18-,19-,24-/m0/s1.

What are the key properties of diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 511.59 g/mol, XLogP of 2.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for diethyl (1S,2S,4S,5R,6R)-4-(4-methylphenyl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 15479120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).