[(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C22H26O14 — CID 10951364

About [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 10951364) has the molecular formula C22H26O14 and a molecular weight of 514.44 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 10951364
• Molecular Formula: C22H26O14
• Molecular Weight: 514.44 g/mol
• Exact Mass: 514.13
• IUPAC Name: [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=O)C[C@@H]3C(=O)OC(=O)[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C22H26O14/c1-8(23)30-7-15-17(31-9(2)24)18(32-10(3)25)19(33-11(4)26)22(35-15)34-14-6-12(27)5-13-16(14)21(29)36-20(13)28/h13-19,22H,5-7H2,1-4H3/t13-,14+,15+,16-,17+,18-,19+,22+/m0/s1
• InChIKey: RGGULYRBFJGVDG-GQRQAWKGSA-N
• XLogP: -0.87
• TPSA: 184.10 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.44
LogP ≤ 5	-0.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 10951364) is [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@@H]2CC(=O)C[C@@H]3C(=O)OC(=O)[C@@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is RGGULYRBFJGVDG-GQRQAWKGSA-N. The full InChI is InChI=1S/C22H26O14/c1-8(23)30-7-15-17(31-9(2)24)18(32-10(3)25)19(33-11(4)26)22(35-15)34-14-6-12(27)5-13-16(14)21(29)36-20(13)28/h13-19,22H,5-7H2,1-4H3/t13-,14+,15+,16-,17+,18-,19+,22+/m0/s1.

What are the key properties of [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 514.44 g/mol, XLogP of -0.87, 7 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-6-[[(3aS,4R,7aS)-1,3,6-trioxo-4,5,7,7a-tetrahydro-3aH-2-benzofuran-4-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 10951364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).