[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

C28H28BrNO10S — CID 86680890

About [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (PubChem CID 86680890) has the molecular formula C28H28BrNO10S and a molecular weight of 650.50 g/mol. Its IUPAC name is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• PubChem CID: 86680890
• Molecular Formula: C28H28BrNO10S
• Molecular Weight: 650.50 g/mol
• Exact Mass: 649.06
• IUPAC Name: [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C28H28BrNO10S/c1-14(31)36-13-22-26(37-15(2)32)28(39-17(4)34)27(38-16(3)33)25(40-22)18-7-8-20(29)19(10-18)11-24-30-12-23(41-24)21-6-5-9-35-21/h5-10,12,22,25-28H,11,13H2,1-4H3/t22-,25+,26-,27+,28+/m1/s1
• InChIKey: SJWCSOGATKUHBI-LSNQXMIESA-N
• XLogP: 4.55
• TPSA: 140.46 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.50
LogP ≤ 5	4.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate (CID 86680890) is [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](c2ccc(Br)c(Cc3ncc(-c4ccco4)s3)c2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

The InChIKey is SJWCSOGATKUHBI-LSNQXMIESA-N. The full InChI is InChI=1S/C28H28BrNO10S/c1-14(31)36-13-22-26(37-15(2)32)28(39-17(4)34)27(38-16(3)33)25(40-22)18-7-8-20(29)19(10-18)11-24-30-12-23(41-24)21-6-5-9-35-21/h5-10,12,22,25-28H,11,13H2,1-4H3/t22-,25+,26-,27+,28+/m1/s1.

What are the key properties of [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate?

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate has a molecular weight of 650.50 g/mol, XLogP of 4.55, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-bromo-3-[[5-(furan-2-yl)-1,3-thiazol-2-yl]methyl]phenyl]oxan-2-yl]methyl acetate is sourced from PubChem (CID 86680890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).