[(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate

C30H40BrNO7 — CID 6709630

About [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate

[(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate (PubChem CID 6709630) has the molecular formula C30H40BrNO7 and a molecular weight of 606.55 g/mol. Its IUPAC name is [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate.

Molecular Properties

• Compound Name: [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate
• PubChem CID: 6709630
• Molecular Formula: C30H40BrNO7
• Molecular Weight: 606.55 g/mol
• Exact Mass: 605.20
• IUPAC Name: [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate
• SMILES: CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C
• InChI: InChI=1S/C30H40BrNO7/c1-19(2)27-30(4,5)39-29(36)32(27)28(35)22(17-21-13-9-8-10-14-21)26(37-20(3)34)25-18-23(31)24(38-25)15-11-6-7-12-16-33/h8-10,13-14,18-19,22,26-27,33H,6-7,11-12,15-17H2,1-5H3/t22-,26-,27-/m0/s1
• InChIKey: IRXBEWUCYFAYNM-CAVYSCNFSA-N
• XLogP: 6.38
• TPSA: 106.28 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.55
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	1
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 [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate?

The IUPAC name of [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate (CID 6709630) is [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate.

What is the SMILES notation for [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate?

The canonical SMILES for [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate is CC(=O)O[C@H](c1cc(Br)c(CCCCCCO)o1)[C@H](Cc1ccccc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1C(C)C.

What is the InChIKey of [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate?

The InChIKey is IRXBEWUCYFAYNM-CAVYSCNFSA-N. The full InChI is InChI=1S/C30H40BrNO7/c1-19(2)27-30(4,5)39-29(36)32(27)28(35)22(17-21-13-9-8-10-14-21)26(37-20(3)34)25-18-23(31)24(38-25)15-11-6-7-12-16-33/h8-10,13-14,18-19,22,26-27,33H,6-7,11-12,15-17H2,1-5H3/t22-,26-,27-/m0/s1.

What are the key properties of [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate?

[(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate has a molecular weight of 606.55 g/mol, XLogP of 6.38, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S)-2-benzyl-1-[4-bromo-5-(6-hydroxyhexyl)furan-2-yl]-3-[(4S)-5,5-dimethyl-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]-3-oxopropyl] acetate is sourced from PubChem (CID 6709630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).