tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate

C30H37NO7 — CID 10577966

About tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate

tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (PubChem CID 10577966) has the molecular formula C30H37NO7 and a molecular weight of 523.63 g/mol. Its IUPAC name is tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
• PubChem CID: 10577966
• Molecular Formula: C30H37NO7
• Molecular Weight: 523.63 g/mol
• Exact Mass: 523.26
• IUPAC Name: tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate
• SMILES: CC(C)(C)OC(=O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1
• InChI: InChI=1S/C30H37NO7/c1-30(2,3)36-29(33)26-18-23-25(35-28(32)21-14-8-5-9-15-21)19-27(38-31(23)37-26)34-24-17-11-10-16-22(24)20-12-6-4-7-13-20/h4-9,12-15,22-27H,10-11,16-19H2,1-3H3/t22-,23+,24+,25-,26+,27-/m1/s1
• InChIKey: RQVHKBZOZGYPIH-VQVLGOAYSA-N
• XLogP: 5.33
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.63
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?

The IUPAC name of tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate (CID 10577966) is tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate.

What is the SMILES notation for tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?

The canonical SMILES for tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is CC(C)(C)OC(=O)[C@@H]1C[C@H]2[C@H](OC(=O)c3ccccc3)C[C@H](O[C@H]3CCCC[C@@H]3c3ccccc3)ON2O1.

What is the InChIKey of tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?

The InChIKey is RQVHKBZOZGYPIH-VQVLGOAYSA-N. The full InChI is InChI=1S/C30H37NO7/c1-30(2,3)36-29(33)26-18-23-25(35-28(32)21-14-8-5-9-15-21)19-27(38-31(23)37-26)34-24-17-11-10-16-22(24)20-12-6-4-7-13-20/h4-9,12-15,22-27H,10-11,16-19H2,1-3H3/t22-,23+,24+,25-,26+,27-/m1/s1.

What are the key properties of tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate?

tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate has a molecular weight of 523.63 g/mol, XLogP of 5.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,3aS,4R,6R)-4-benzoyloxy-6-[(1S,2R)-2-phenylcyclohexyl]oxy-2,3,3a,4,5,6-hexahydro-[1,2]oxazolo[2,3-b]oxazine-2-carboxylate is sourced from PubChem (CID 10577966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).