ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

C28H43NO9S — CID 89304658

About ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate

ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (PubChem CID 89304658) has the molecular formula C28H43NO9S and a molecular weight of 569.72 g/mol. Its IUPAC name is ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

Molecular Properties

• Compound Name: ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• PubChem CID: 89304658
• Molecular Formula: C28H43NO9S
• Molecular Weight: 569.72 g/mol
• Exact Mass: 569.27
• IUPAC Name: ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate
• SMILES: CC1=CCC(S(=O)(=O)O[C@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@@H]3[C@@H](C(=O)OC(C)(C)C)[C@@H]32)C=C1
• InChI: InChI=1S/C28H43NO9S/c1-16-11-13-17(14-12-16)39(33,34)38-18-15-28(23(31)36-26(5,6)7,29-24(32)37-27(8,9)10)21-19(18)20(21)22(30)35-25(2,3)4/h11-13,17-21H,14-15H2,1-10H3,(H,29,32)/t17?,18-,19-,20-,21-,28-/m0/s1
• InChIKey: GDAOQBFBNCCUJB-POGUIEMGSA-N
• XLogP: 4.19
• TPSA: 134.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.72
LogP ≤ 5	4.19
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 ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate?

The IUPAC name of ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate (CID 89304658) is ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate.

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

The canonical SMILES for ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is CC1=CCC(S(=O)(=O)O[C@H]2C[C@@](NC(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)[C@@H]3[C@@H](C(=O)OC(C)(C)C)[C@@H]32)C=C1.

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

The InChIKey is GDAOQBFBNCCUJB-POGUIEMGSA-N. The full InChI is InChI=1S/C28H43NO9S/c1-16-11-13-17(14-12-16)39(33,34)38-18-15-28(23(31)36-26(5,6)7,29-24(32)37-27(8,9)10)21-19(18)20(21)22(30)35-25(2,3)4/h11-13,17-21H,14-15H2,1-10H3,(H,29,32)/t17?,18-,19-,20-,21-,28-/m0/s1.

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

ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate has a molecular weight of 569.72 g/mol, XLogP of 4.19, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ditert-butyl (1S,2S,4S,5R,6R)-4-(4-methylcyclohexa-2,4-dien-1-yl)sulfonyloxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.0]hexane-2,6-dicarboxylate is sourced from PubChem (CID 89304658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).