[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate

C29H24O10 — CID 44543096

About [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate

[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate (PubChem CID 44543096) has the molecular formula C29H24O10 and a molecular weight of 532.50 g/mol. Its IUPAC name is [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate.

Molecular Properties

• Compound Name: [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
• PubChem CID: 44543096
• Molecular Formula: C29H24O10
• Molecular Weight: 532.50 g/mol
• Exact Mass: 532.14
• IUPAC Name: [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate
• SMILES: CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H24O10/c1-17(30)36-21-13-7-5-11-19(21)28(32)38-23-15-34-26-24(16-35-25(23)26)39-29(33)20-12-6-8-14-22(20)37-27(31)18-9-3-2-4-10-18/h2-14,23-26H,15-16H2,1H3/t23-,24+,25+,26+/m0/s1
• InChIKey: WAMQUJLKAYPGTR-BKKFENPESA-N
• XLogP: 3.38
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.50
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate?

The IUPAC name of [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate (CID 44543096) is [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate.

What is the SMILES notation for [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate?

The canonical SMILES for [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate is CC(=O)Oc1ccccc1C(=O)O[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OC(=O)c1ccccc1OC(=O)c1ccccc1.

What is the InChIKey of [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate?

The InChIKey is WAMQUJLKAYPGTR-BKKFENPESA-N. The full InChI is InChI=1S/C29H24O10/c1-17(30)36-21-13-7-5-11-19(21)28(32)38-23-15-34-26-24(16-35-25(23)26)39-29(33)20-12-6-8-14-22(20)37-27(31)18-9-3-2-4-10-18/h2-14,23-26H,15-16H2,1H3/t23-,24+,25+,26+/m0/s1.

What are the key properties of [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate?

[(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate has a molecular weight of 532.50 g/mol, XLogP of 3.38, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,3aR,6R,6aR)-6-(2-benzoyloxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 2-acetyloxybenzoate is sourced from PubChem (CID 44543096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).