[4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate

C27H35NO4 — CID 59967188

About [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate

[4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate (PubChem CID 59967188) has the molecular formula C27H35NO4 and a molecular weight of 437.58 g/mol. Its IUPAC name is [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate.

Molecular Properties

• Compound Name: [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate
• PubChem CID: 59967188
• Molecular Formula: C27H35NO4
• Molecular Weight: 437.58 g/mol
• Exact Mass: 437.26
• IUPAC Name: [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate
• SMILES: CCCCCC(=O)Oc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
• InChI: InChI=1S/C27H35NO4/c1-6-7-8-13-23(29)32-22-15-14-20(18-11-9-10-12-19(18)22)25-21-16-31-27(4,5)28(21)26(30)24(25)17(2)3/h9-12,14-15,17,21,24-25H,6-8,13,16H2,1-5H3/t21?,24-,25-/m1/s1
• InChIKey: WKJVDBKUDKRYGB-LYWQJQBASA-N
• XLogP: 5.66
• TPSA: 55.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.58
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate?

The IUPAC name of [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate (CID 59967188) is [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate.

What is the SMILES notation for [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate?

The canonical SMILES for [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate is CCCCCC(=O)Oc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.

What is the InChIKey of [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate?

The InChIKey is WKJVDBKUDKRYGB-LYWQJQBASA-N. The full InChI is InChI=1S/C27H35NO4/c1-6-7-8-13-23(29)32-22-15-14-20(18-11-9-10-12-19(18)22)25-21-16-31-27(4,5)28(21)26(30)24(25)17(2)3/h9-12,14-15,17,21,24-25H,6-8,13,16H2,1-5H3/t21?,24-,25-/m1/s1.

What are the key properties of [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate?

[4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate has a molecular weight of 437.58 g/mol, XLogP of 5.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(6R,7R)-3,3-dimethyl-5-oxo-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-7-yl]naphthalen-1-yl] hexanoate is sourced from PubChem (CID 59967188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).