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] decanedioate

C52H64N2O8 — CID 11029245

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] decanedioate

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] decanedioate (PubChem CID 11029245) has the molecular formula C52H64N2O8 and a molecular weight of 845.09 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] decanedioate.

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] decanedioate
• PubChem CID: 11029245
• Molecular Formula: C52H64N2O8
• Molecular Weight: 845.09 g/mol
• Exact Mass: 844.47
• 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] decanedioate
• SMILES: CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCC(=O)Oc2ccc([C@H]3[C@@H](C(C)C)C(=O)N4[C@@H]3COC4(C)C)c3ccccc23)c2ccccc12
• InChI: InChI=1S/C52H64N2O8/c1-31(2)45-47(39-29-59-51(5,6)53(39)49(45)57)37-25-27-41(35-21-17-15-19-33(35)37)61-43(55)23-13-11-9-10-12-14-24-44(56)62-42-28-26-38(34-20-16-18-22-36(34)42)48-40-30-60-52(7,8)54(40)50(58)46(48)32(3)4/h15-22,25-28,31-32,39-40,45-48H,9-14,23-24,29-30H2,1-8H3/t39-,40-,45-,46-,47-,48-/m1/s1
• InChIKey: VMMXGXQACJWLBW-XEBYSKHXSA-N
• XLogP: 10.29
• TPSA: 111.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	845.09
LogP ≤ 5	10.29
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] decanedioate?

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] decanedioate (CID 11029245) 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] decanedioate.

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] decanedioate?

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] decanedioate is CC(C)[C@H]1C(=O)N2[C@H](COC2(C)C)[C@H]1c1ccc(OC(=O)CCCCCCCCC(=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] decanedioate?

The InChIKey is VMMXGXQACJWLBW-XEBYSKHXSA-N. The full InChI is InChI=1S/C52H64N2O8/c1-31(2)45-47(39-29-59-51(5,6)53(39)49(45)57)37-25-27-41(35-21-17-15-19-33(35)37)61-43(55)23-13-11-9-10-12-14-24-44(56)62-42-28-26-38(34-20-16-18-22-36(34)42)48-40-30-60-52(7,8)54(40)50(58)46(48)32(3)4/h15-22,25-28,31-32,39-40,45-48H,9-14,23-24,29-30H2,1-8H3/t39-,40-,45-,46-,47-,48-/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] decanedioate?

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] decanedioate has a molecular weight of 845.09 g/mol, XLogP of 10.29, 15 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] decanedioate is sourced from PubChem (CID 11029245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).