[3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate

C33H37NO7 — CID 69387399

About [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate

[3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate (PubChem CID 69387399) has the molecular formula C33H37NO7 and a molecular weight of 559.66 g/mol. Its IUPAC name is [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate.

Molecular Properties

• Compound Name: [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate
• PubChem CID: 69387399
• Molecular Formula: C33H37NO7
• Molecular Weight: 559.66 g/mol
• Exact Mass: 559.26
• IUPAC Name: [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate
• SMILES: CC(=O)Oc1cccc(CCCCOc2ccc(CCN3C[C@@H](c4ccc5c(c4)COC(C)(C)O5)OC3=O)cc2)c1
• InChI: InChI=1S/C33H37NO7/c1-23(35)39-29-9-6-8-25(19-29)7-4-5-18-37-28-13-10-24(11-14-28)16-17-34-21-31(40-32(34)36)26-12-15-30-27(20-26)22-38-33(2,3)41-30/h6,8-15,19-20,31H,4-5,7,16-18,21-22H2,1-3H3/t31-/m0/s1
• InChIKey: DKERUDYYGCHUMN-HKBQPEDESA-N
• XLogP: 6.39
• TPSA: 83.53 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.66
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate?

The IUPAC name of [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate (CID 69387399) is [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate.

What is the SMILES notation for [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate?

The canonical SMILES for [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate is CC(=O)Oc1cccc(CCCCOc2ccc(CCN3C[C@@H](c4ccc5c(c4)COC(C)(C)O5)OC3=O)cc2)c1.

What is the InChIKey of [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate?

The InChIKey is DKERUDYYGCHUMN-HKBQPEDESA-N. The full InChI is InChI=1S/C33H37NO7/c1-23(35)39-29-9-6-8-25(19-29)7-4-5-18-37-28-13-10-24(11-14-28)16-17-34-21-31(40-32(34)36)26-12-15-30-27(20-26)22-38-33(2,3)41-30/h6,8-15,19-20,31H,4-5,7,16-18,21-22H2,1-3H3/t31-/m0/s1.

What are the key properties of [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate?

[3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate has a molecular weight of 559.66 g/mol, XLogP of 6.39, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[4-[4-[2-[(5R)-5-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-oxo-1,3-oxazolidin-3-yl]ethyl]phenoxy]butyl]phenyl] acetate is sourced from PubChem (CID 69387399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).