[(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

C20H28O13 — CID 101354539

About [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate

[(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (PubChem CID 101354539) has the molecular formula C20H28O13 and a molecular weight of 476.43 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• PubChem CID: 101354539
• Molecular Formula: C20H28O13
• Molecular Weight: 476.43 g/mol
• Exact Mass: 476.15
• IUPAC Name: [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C20H28O13/c1-8(21)26-6-14-17(29-9(2)22)18(30-10(3)23)19(31-11(4)24)20(33-14)32-13-7-28-15-12(25)5-27-16(13)15/h12-20,25H,5-7H2,1-4H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-/m1/s1
• InChIKey: HWOOSVNBCAXCCE-UXXXNQKLSA-N
• XLogP: -1.39
• TPSA: 162.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	476.43
LogP ≤ 5	-1.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The IUPAC name of [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate (CID 101354539) is [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](O[C@H]2CO[C@H]3[C@@H]2OC[C@H]3O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

The InChIKey is HWOOSVNBCAXCCE-UXXXNQKLSA-N. The full InChI is InChI=1S/C20H28O13/c1-8(21)26-6-14-17(29-9(2)22)18(30-10(3)23)19(31-11(4)24)20(33-14)32-13-7-28-15-12(25)5-27-16(13)15/h12-20,25H,5-7H2,1-4H3/t12-,13+,14-,15-,16-,17+,18+,19-,20-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate?

[(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate has a molecular weight of 476.43 g/mol, XLogP of -1.39, 7 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-6-[[(3R,3aR,6S,6aR)-3-hydroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxy]-3,4,5-triacetyloxyoxan-2-yl]methyl acetate is sourced from PubChem (CID 101354539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).