3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

C25H35NO6 — CID 91576506

About 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate

3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (PubChem CID 91576506) has the molecular formula C25H35NO6 and a molecular weight of 445.56 g/mol. Its IUPAC name is 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

Molecular Properties

• Compound Name: 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• PubChem CID: 91576506
• Molecular Formula: C25H35NO6
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.25
• IUPAC Name: 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate
• SMILES: CC1CC[C@H](C(C)C)C(OC(=O)[C@@H]2OC(=O)N(C(=O)OC(C)(C)C)[C@@H]2c2ccccc2)C1
• InChI: InChI=1S/C25H35NO6/c1-15(2)18-13-12-16(3)14-19(18)30-22(27)21-20(17-10-8-7-9-11-17)26(23(28)31-21)24(29)32-25(4,5)6/h7-11,15-16,18-21H,12-14H2,1-6H3/t16?,18-,19?,20-,21-/m1/s1
• InChIKey: XDNMWZNFAXCFME-OSAJVMOISA-N
• XLogP: 5.49
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The IUPAC name of 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate (CID 91576506) is 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate.

What is the SMILES notation for 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The canonical SMILES for 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is CC1CC[C@H](C(C)C)C(OC(=O)[C@@H]2OC(=O)N(C(=O)OC(C)(C)C)[C@@H]2c2ccccc2)C1.

What is the InChIKey of 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

The InChIKey is XDNMWZNFAXCFME-OSAJVMOISA-N. The full InChI is InChI=1S/C25H35NO6/c1-15(2)18-13-12-16(3)14-19(18)30-22(27)21-20(17-10-8-7-9-11-17)26(23(28)31-21)24(29)32-25(4,5)6/h7-11,15-16,18-21H,12-14H2,1-6H3/t16?,18-,19?,20-,21-/m1/s1.

What are the key properties of 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate?

3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate has a molecular weight of 445.56 g/mol, XLogP of 5.49, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-O-tert-butyl 5-O-[(2R)-5-methyl-2-propan-2-ylcyclohexyl] (4R,5R)-2-oxo-4-phenyl-1,3-oxazolidine-3,5-dicarboxylate is sourced from PubChem (CID 91576506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).