[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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

C48H60N2O7 — CID 158328675

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one

[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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (PubChem CID 158328675) has the molecular formula C48H60N2O7 and a molecular weight of 777.01 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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
• PubChem CID: 158328675
• Molecular Formula: C48H60N2O7
• Molecular Weight: 777.01 g/mol
• Exact Mass: 776.44
• 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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one
• SMILES: CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@H]1c1ccc(O)c2ccccc12.CCCCCC(=O)Oc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
• InChI: InChI=1S/C27H35NO4.C21H25NO3/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;1-12(2)18-19(16-11-25-21(3,4)22(16)20(18)24)15-9-10-17(23)14-8-6-5-7-13(14)15/h9-12,14-15,17,21,24-25H,6-8,13,16H2,1-5H3;5-10,12,16,18-19,23H,11H2,1-4H3/t21?,24-,25-;16?,18-,19-/m11/s1
• InChIKey: GPSPYRAFVDMYMI-GDGUQWIUSA-N
• XLogP: 9.54
• TPSA: 105.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.01
LogP ≤ 5	9.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one (CID 158328675) 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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one.

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?

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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is CC(C)[C@H]1C(=O)N2C(COC2(C)C)[C@H]1c1ccc(O)c2ccccc12.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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?

The InChIKey is GPSPYRAFVDMYMI-GDGUQWIUSA-N. The full InChI is InChI=1S/C27H35NO4.C21H25NO3/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;1-12(2)18-19(16-11-25-21(3,4)22(16)20(18)24)15-9-10-17(23)14-8-6-5-7-13(14)15/h9-12,14-15,17,21,24-25H,6-8,13,16H2,1-5H3;5-10,12,16,18-19,23H,11H2,1-4H3/t21?,24-,25-;16?,18-,19-/m11/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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one?

[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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one has a molecular weight of 777.01 g/mol, XLogP of 9.54, 9 rotatable bonds, 1 hydrogen bond donors, and 7 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;(6R,7R)-7-(4-hydroxynaphthalen-1-yl)-3,3-dimethyl-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one is sourced from PubChem (CID 158328675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).