5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine

C29H29ClN2O7 — CID 75032890

About 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine

5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine (PubChem CID 75032890) has the molecular formula C29H29ClN2O7 and a molecular weight of 553.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine
• PubChem CID: 75032890
• Molecular Formula: C29H29ClN2O7
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.17
• IUPAC Name: 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine
• SMILES: CC1(C)OC2OC(C3C([N+](=O)[O-])C(c4ccc(Cl)cc4)ON3c3ccccc3)C(OCc3ccccc3)C2O1
• InChI: InChI=1S/C29H29ClN2O7/c1-29(2)37-27-26(35-17-18-9-5-3-6-10-18)25(36-28(27)38-29)22-23(32(33)34)24(19-13-15-20(30)16-14-19)39-31(22)21-11-7-4-8-12-21/h3-16,22-28H,17H2,1-2H3
• InChIKey: HVFQYAYDNVMHSV-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 92.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.01
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine?

The IUPAC name of 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine (CID 75032890) is 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine.

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

The canonical SMILES for 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine is CC1(C)OC2OC(C3C([N+](=O)[O-])C(c4ccc(Cl)cc4)ON3c3ccccc3)C(OCc3ccccc3)C2O1.

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

The InChIKey is HVFQYAYDNVMHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClN2O7/c1-29(2)37-27-26(35-17-18-9-5-3-6-10-18)25(36-28(27)38-29)22-23(32(33)34)24(19-13-15-20(30)16-14-19)39-31(22)21-11-7-4-8-12-21/h3-16,22-28H,17H2,1-2H3.

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

5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine has a molecular weight of 553.01 g/mol, XLogP of 5.31, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-3-(2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)-4-nitro-2-phenyl-1,2-oxazolidine is sourced from PubChem (CID 75032890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).