bis[4-[(6R,7R,7aS)-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] octanedioate

C50H60N2O8 — CID 11094043

About bis[4-[(6R,7R,7aS)-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] octanedioate

bis[4-[(6R,7R,7aS)-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] octanedioate (PubChem CID 11094043) has the molecular formula C50H60N2O8 and a molecular weight of 817.04 g/mol. Its IUPAC name is bis[4-[(6R,7R,7aS)-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] octanedioate.

Molecular Properties

• Compound Name: bis[4-[(6R,7R,7aS)-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] octanedioate
• PubChem CID: 11094043
• Molecular Formula: C50H60N2O8
• Molecular Weight: 817.04 g/mol
• Exact Mass: 816.43
• IUPAC Name: bis[4-[(6R,7R,7aS)-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] octanedioate
• SMILES: CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
• InChI: InChI=1S/C50H60N2O8/c1-29(2)43-45(37-27-57-49(5,6)51(37)47(43)55)35-23-25-39(33-19-15-13-17-31(33)35)59-41(53)21-11-9-10-12-22-42(54)60-40-26-24-36(32-18-14-16-20-34(32)40)46-38-28-58-50(7,8)52(38)48(56)44(46)30(3)4/h13-20,23-26,29-30,37-38,43-46H,9-12,21-22,27-28H2,1-8H3/t37-,38-,43-,44-,45-,46-/m1/s1
• InChIKey: GFXZJNFXCGXEHO-BPLZTPAFSA-N
• XLogP: 9.51
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	817.04
LogP ≤ 5	9.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 bis[4-[(6R,7R,7aS)-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] octanedioate?

The IUPAC name of bis[4-[(6R,7R,7aS)-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] octanedioate (CID 11094043) is bis[4-[(6R,7R,7aS)-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] octanedioate.

What is the SMILES notation for bis[4-[(6R,7R,7aS)-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] octanedioate?

The canonical SMILES for bis[4-[(6R,7R,7aS)-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] octanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12.

What is the InChIKey of bis[4-[(6R,7R,7aS)-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] octanedioate?

The InChIKey is GFXZJNFXCGXEHO-BPLZTPAFSA-N. The full InChI is InChI=1S/C50H60N2O8/c1-29(2)43-45(37-27-57-49(5,6)51(37)47(43)55)35-23-25-39(33-19-15-13-17-31(33)35)59-41(53)21-11-9-10-12-22-42(54)60-40-26-24-36(32-18-14-16-20-34(32)40)46-38-28-58-50(7,8)52(38)48(56)44(46)30(3)4/h13-20,23-26,29-30,37-38,43-46H,9-12,21-22,27-28H2,1-8H3/t37-,38-,43-,44-,45-,46-/m1/s1.

What are the key properties of bis[4-[(6R,7R,7aS)-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] octanedioate?

bis[4-[(6R,7R,7aS)-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] octanedioate has a molecular weight of 817.04 g/mol, XLogP of 9.51, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for bis[4-[(6R,7R,7aS)-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] octanedioate is sourced from PubChem (CID 11094043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).