3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C30H34BrNO7 — CID 4092349

About 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 4092349) has the molecular formula C30H34BrNO7 and a molecular weight of 600.51 g/mol. Its IUPAC name is 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 4092349
• Molecular Formula: C30H34BrNO7
• Molecular Weight: 600.51 g/mol
• Exact Mass: 599.15
• IUPAC Name: 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
• SMILES: CC1C(c2ccccc2)OC(=O)N1C(=O)C(Cc1ccccc1)C1OC(O)(CCCCCCO)C(Br)=CC1=O
• InChI: InChI=1S/C30H34BrNO7/c1-20-26(22-14-8-5-9-15-22)38-29(36)32(20)28(35)23(18-21-12-6-4-7-13-21)27-24(34)19-25(31)30(37,39-27)16-10-2-3-11-17-33/h4-9,12-15,19-20,23,26-27,33,37H,2-3,10-11,16-18H2,1H3
• InChIKey: OZBTWZOBKXOJJN-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 113.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.51
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 4092349) is 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CC1C(c2ccccc2)OC(=O)N1C(=O)C(Cc1ccccc1)C1OC(O)(CCCCCCO)C(Br)=CC1=O.

What is the InChIKey of 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

The InChIKey is OZBTWZOBKXOJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO7/c1-20-26(22-14-8-5-9-15-22)38-29(36)32(20)28(35)23(18-21-12-6-4-7-13-21)27-24(34)19-25(31)30(37,39-27)16-10-2-3-11-17-33/h4-9,12-15,19-20,23,26-27,33,37H,2-3,10-11,16-18H2,1H3.

What are the key properties of 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?

3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 600.51 g/mol, XLogP of 4.83, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-6-hydroxy-6-(6-hydroxyhexyl)-3-oxopyran-2-yl]-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 4092349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).