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

C43H52N2O5 — CID 158939269

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

(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 158939269) has the molecular formula C43H52N2O5 and a molecular weight of 676.90 g/mol. Its IUPAC name is (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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: (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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: 158939269
• Molecular Formula: C43H52N2O5
• Molecular Weight: 676.90 g/mol
• Exact Mass: 676.39
• IUPAC Name: (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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.Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12
• InChI: InChI=1S/C22H27NO2.C21H25NO3/c1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17;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/h6-11,13,18-20H,12H2,1-5H3;5-10,12,16,18-19,23H,11H2,1-4H3/t18?,19-,20-;16?,18-,19-/m11/s1
• InChIKey: JKASPYVHGVIPLJ-OKCPIVFESA-N
• XLogP: 8.36
• TPSA: 79.31 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.90
LogP ≤ 5	8.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 158939269) is (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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.Cc1ccc([C@@H]2C3COC(C)(C)N3C(=O)[C@@H]2C(C)C)c2ccccc12.

What is the InChIKey of (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 JKASPYVHGVIPLJ-OKCPIVFESA-N. The full InChI is InChI=1S/C22H27NO2.C21H25NO3/c1-13(2)19-20(18-12-25-22(4,5)23(18)21(19)24)17-11-10-14(3)15-8-6-7-9-16(15)17;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/h6-11,13,18-20H,12H2,1-5H3;5-10,12,16,18-19,23H,11H2,1-4H3/t18?,19-,20-;16?,18-,19-/m11/s1.

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

(6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 676.90 g/mol, XLogP of 8.36, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6R,7R)-3,3-dimethyl-7-(4-methylnaphthalen-1-yl)-6-propan-2-yl-1,6,7,7a-tetrahydropyrrolo[1,2-c][1,3]oxazol-5-one;(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 158939269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).