(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one

C29H39NO5 — CID 10961871

About (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one

(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one (PubChem CID 10961871) has the molecular formula C29H39NO5 and a molecular weight of 481.63 g/mol. Its IUPAC name is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one
• PubChem CID: 10961871
• Molecular Formula: C29H39NO5
• Molecular Weight: 481.63 g/mol
• Exact Mass: 481.28
• IUPAC Name: (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one
• SMILES: CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4ccccc4)C(=O)O3)ccc2O1
• InChI: InChI=1S/C29H39NO5/c1-29(2)33-22-25-20-24(15-16-26(25)35-29)27-21-30(28(31)34-27)17-9-3-4-10-18-32-19-11-8-14-23-12-6-5-7-13-23/h5-7,12-13,15-16,20,27H,3-4,8-11,14,17-19,21-22H2,1-2H3/t27-/m0/s1
• InChIKey: LSGRELZIPIFZBO-MHZLTWQESA-N
• XLogP: 6.42
• TPSA: 57.23 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.63
LogP ≤ 5	6.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one?

The IUPAC name of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one (CID 10961871) is (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one is CC1(C)OCc2cc([C@@H]3CN(CCCCCCOCCCCc4ccccc4)C(=O)O3)ccc2O1.

What is the InChIKey of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one?

The InChIKey is LSGRELZIPIFZBO-MHZLTWQESA-N. The full InChI is InChI=1S/C29H39NO5/c1-29(2)33-22-25-20-24(15-16-26(25)35-29)27-21-30(28(31)34-27)17-9-3-4-10-18-32-19-11-8-14-23-12-6-5-7-13-23/h5-7,12-13,15-16,20,27H,3-4,8-11,14,17-19,21-22H2,1-2H3/t27-/m0/s1.

What are the key properties of (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one?

(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one has a molecular weight of 481.63 g/mol, XLogP of 6.42, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-3-[6-(4-phenylbutoxy)hexyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 10961871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).