1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate

C54H62O18 — CID 123889345

About 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate

1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate (PubChem CID 123889345) has the molecular formula C54H62O18 and a molecular weight of 999.07 g/mol. Its IUPAC name is 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate.

Molecular Properties

• Compound Name: 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate
• PubChem CID: 123889345
• Molecular Formula: C54H62O18
• Molecular Weight: 999.07 g/mol
• Exact Mass: 998.39
• IUPAC Name: 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate
• SMILES: CCC(C)(CC)OC1COC2C(OC(=O)c3ccc(C(=O)OC4COC5C(OC(=O)c6ccc(C(=O)OC7COC8C(OC(=O)c9ccc(C(=O)C(C)(CC)CC)cc9)COC78)cc6)COC45)cc3)COC12
• InChI: InChI=1S/C54H62O18/c1-7-53(5,8-2)47(55)29-11-13-30(14-12-29)48(56)67-35-23-61-42-36(24-62-41(35)42)68-49(57)31-15-17-32(18-16-31)50(58)69-37-25-63-44-38(26-64-43(37)44)70-51(59)33-19-21-34(22-20-33)52(60)71-39-27-65-46-40(28-66-45(39)46)72-54(6,9-3)10-4/h11-22,35-46H,7-10,23-28H2,1-6H3
• InChIKey: ALQCLTZORGASFM-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 213.18 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 18
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	999.07
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate?

The IUPAC name of 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate (CID 123889345) is 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate.

What is the SMILES notation for 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate?

The canonical SMILES for 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate is CCC(C)(CC)OC1COC2C(OC(=O)c3ccc(C(=O)OC4COC5C(OC(=O)c6ccc(C(=O)OC7COC8C(OC(=O)c9ccc(C(=O)C(C)(CC)CC)cc9)COC78)cc6)COC45)cc3)COC12.

What is the InChIKey of 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate?

The InChIKey is ALQCLTZORGASFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62O18/c1-7-53(5,8-2)47(55)29-11-13-30(14-12-29)48(56)67-35-23-61-42-36(24-62-41(35)42)68-49(57)31-15-17-32(18-16-31)50(58)69-37-25-63-44-38(26-64-43(37)44)70-51(59)33-19-21-34(22-20-33)52(60)71-39-27-65-46-40(28-66-45(39)46)72-54(6,9-3)10-4/h11-22,35-46H,7-10,23-28H2,1-6H3.

What are the key properties of 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate?

1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate has a molecular weight of 999.07 g/mol, XLogP of 6.08, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 1-O-[3-[4-(2-ethyl-2-methylbutanoyl)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-O-[6-[4-[[6-(3-methylpentan-3-yloxy)-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] benzene-1,4-dicarboxylate is sourced from PubChem (CID 123889345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).