[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate

C20H25NO10S — CID 44613600

About [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate (PubChem CID 44613600) has the molecular formula C20H25NO10S and a molecular weight of 471.48 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate
• PubChem CID: 44613600
• Molecular Formula: C20H25NO10S
• Molecular Weight: 471.48 g/mol
• Exact Mass: 471.12
• IUPAC Name: [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate
• SMILES: CO[C@H]1O[C@H](CN2C(=O)CS[C@H]2c2ccco2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H25NO10S/c1-10(22)28-16-14(8-21-15(25)9-32-19(21)13-6-5-7-27-13)31-20(26-4)18(30-12(3)24)17(16)29-11(2)23/h5-7,14,16-20H,8-9H2,1-4H3/t14-,16-,17+,18-,19+,20+/m1/s1
• InChIKey: RSRYYBPZEWHZLS-AZQPHWPRSA-N
• XLogP: 1.02
• TPSA: 130.81 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.48
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The IUPAC name of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate (CID 44613600) is [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The canonical SMILES for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate is CO[C@H]1O[C@H](CN2C(=O)CS[C@H]2c2ccco2)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate?

The InChIKey is RSRYYBPZEWHZLS-AZQPHWPRSA-N. The full InChI is InChI=1S/C20H25NO10S/c1-10(22)28-16-14(8-21-15(25)9-32-19(21)13-6-5-7-27-13)31-20(26-4)18(30-12(3)24)17(16)29-11(2)23/h5-7,14,16-20H,8-9H2,1-4H3/t14-,16-,17+,18-,19+,20+/m1/s1.

What are the key properties of [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate?

[(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate has a molecular weight of 471.48 g/mol, XLogP of 1.02, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6S)-4,5-diacetyloxy-2-[[(2S)-2-(furan-2-yl)-4-oxo-1,3-thiazolidin-3-yl]methyl]-6-methoxyoxan-3-yl] acetate is sourced from PubChem (CID 44613600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).