3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

C30H34BrNO9 — CID 4602382

About 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one

3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 4602382) has the molecular formula C30H34BrNO9 and a molecular weight of 632.50 g/mol. Its IUPAC name is 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• PubChem CID: 4602382
• Molecular Formula: C30H34BrNO9
• Molecular Weight: 632.50 g/mol
• Exact Mass: 631.14
• IUPAC Name: 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one
• SMILES: CC(C(=O)N1C(=O)OCC1c1ccccc1)C1OC(O)(CCCOCC(CO)OCc2ccccc2)C(Br)=CC1=O
• InChI: InChI=1S/C30H34BrNO9/c1-20(28(35)32-24(19-40-29(32)36)22-11-6-3-7-12-22)27-25(34)15-26(31)30(37,41-27)13-8-14-38-18-23(16-33)39-17-21-9-4-2-5-10-21/h2-7,9-12,15,20,23-24,27,33,37H,8,13-14,16-19H2,1H3
• InChIKey: HDTUFIXVSQZLAK-UHFFFAOYSA-N
• XLogP: 3.65
• TPSA: 131.83 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.50
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one?

The IUPAC name of 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 4602382) is 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one.

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

The canonical SMILES for 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC(C(=O)N1C(=O)OCC1c1ccccc1)C1OC(O)(CCCOCC(CO)OCc2ccccc2)C(Br)=CC1=O.

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

The InChIKey is HDTUFIXVSQZLAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34BrNO9/c1-20(28(35)32-24(19-40-29(32)36)22-11-6-3-7-12-22)27-25(34)15-26(31)30(37,41-27)13-8-14-38-18-23(16-33)39-17-21-9-4-2-5-10-21/h2-7,9-12,15,20,23-24,27,33,37H,8,13-14,16-19H2,1H3.

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

3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 632.50 g/mol, XLogP of 3.65, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[5-bromo-6-hydroxy-6-[3-(3-hydroxy-2-phenylmethoxypropoxy)propyl]-3-oxopyran-2-yl]propanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 4602382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).