3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine

C31H34N2O8 — CID 134925752

About 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine

3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine (PubChem CID 134925752) has the molecular formula C31H34N2O8 and a molecular weight of 562.62 g/mol. Its IUPAC name is 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine.

Molecular Properties

• Compound Name: 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine
• PubChem CID: 134925752
• Molecular Formula: C31H34N2O8
• Molecular Weight: 562.62 g/mol
• Exact Mass: 562.23
• IUPAC Name: 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine
• SMILES: COc1ccc(C2ON(Cc3ccccc3)C(C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)C2[N+](=O)[O-])cc1
• InChI: InChI=1S/C31H34N2O8/c1-31(2)39-29-28(37-19-21-12-8-5-9-13-21)27(38-30(29)40-31)24-25(33(34)35)26(22-14-16-23(36-3)17-15-22)41-32(24)18-20-10-6-4-7-11-20/h4-17,24-30H,18-19H2,1-3H3/t24?,25?,26?,27?,28-,29+,30+/m0/s1
• InChIKey: KXPKSTYRHFADHO-SUCWCPSBSA-N
• XLogP: 4.66
• TPSA: 101.76 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.62
LogP ≤ 5	4.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine?

The IUPAC name of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine (CID 134925752) is 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine.

What is the SMILES notation for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine?

The canonical SMILES for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine is COc1ccc(C2ON(Cc3ccccc3)C(C3O[C@@H]4OC(C)(C)O[C@@H]4[C@H]3OCc3ccccc3)C2[N+](=O)[O-])cc1.

What is the InChIKey of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine?

The InChIKey is KXPKSTYRHFADHO-SUCWCPSBSA-N. The full InChI is InChI=1S/C31H34N2O8/c1-31(2)39-29-28(37-19-21-12-8-5-9-13-21)27(38-30(29)40-31)24-25(33(34)35)26(22-14-16-23(36-3)17-15-22)41-32(24)18-20-10-6-4-7-11-20/h4-17,24-30H,18-19H2,1-3H3/t24?,25?,26?,27?,28-,29+,30+/m0/s1.

What are the key properties of 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine?

3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine has a molecular weight of 562.62 g/mol, XLogP of 4.66, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-benzyl-5-(4-methoxyphenyl)-4-nitro-1,2-oxazolidine is sourced from PubChem (CID 134925752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).