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

C29H29ClN2O7 — CID 139077447

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

(3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine (PubChem CID 139077447) has the molecular formula C29H29ClN2O7 and a molecular weight of 553.01 g/mol. Its IUPAC name is (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine.

Molecular Properties

• Compound Name: (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine
• PubChem CID: 139077447
• Molecular Formula: C29H29ClN2O7
• Molecular Weight: 553.01 g/mol
• Exact Mass: 552.17
• IUPAC Name: (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine
• SMILES: CC1(C)O[C@H]2O[C@H]([C@H]3[C@H]([N+](=O)[O-])[C@@H](c4ccc(Cl)cc4)ON3c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1
• 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/t22-,23+,24-,25-,26+,27-,28-/m1/s1
• InChIKey: HVFQYAYDNVMHSV-RIPUTQHHSA-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 (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine?

The IUPAC name of (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine (CID 139077447) is (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine.

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

The canonical SMILES for (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine is CC1(C)O[C@H]2O[C@H]([C@H]3[C@H]([N+](=O)[O-])[C@@H](c4ccc(Cl)cc4)ON3c3ccccc3)[C@H](OCc3ccccc3)[C@H]2O1.

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

The InChIKey is HVFQYAYDNVMHSV-RIPUTQHHSA-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/t22-,23+,24-,25-,26+,27-,28-/m1/s1.

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

(3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-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 (3R,4S,5R)-3-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-5-(4-chlorophenyl)-4-nitro-2-phenyl-1,2-oxazolidine is sourced from PubChem (CID 139077447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).