[(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate

C35H46O16 — CID 153354446

About [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate

[(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate (PubChem CID 153354446) has the molecular formula C35H46O16 and a molecular weight of 722.74 g/mol. Its IUPAC name is [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate.

Molecular Properties

• Compound Name: [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate
• PubChem CID: 153354446
• Molecular Formula: C35H46O16
• Molecular Weight: 722.74 g/mol
• Exact Mass: 722.28
• IUPAC Name: [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate
• SMILES: C=CC(=O)OCCCCO.C=CC(=O)OCCCCO.COc1ccc(C(=O)OC2COC3C2OC[C@H]3OC(=O)c2ccc(OO)cc2)cc1.O
• InChI: InChI=1S/C21H20O9.2C7H12O3.H2O/c1-25-14-6-2-12(3-7-14)20(22)28-16-10-26-19-17(11-27-18(16)19)29-21(23)13-4-8-15(30-24)9-5-13;2*1-2-7(9)10-6-4-3-5-8;/h2-9,16-19,24H,10-11H2,1H3;2*2,8H,1,3-6H2;1H2/t16?,17-,18?,19?;;;/m1.../s1
• InChIKey: MYCIYQZKGYDGCX-ZQKDTKKRSA-N
• XLogP: 2.25
• TPSA: 234.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.74
LogP ≤ 5	2.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate?

The IUPAC name of [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate (CID 153354446) is [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate.

What is the SMILES notation for [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate?

The canonical SMILES for [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate is C=CC(=O)OCCCCO.C=CC(=O)OCCCCO.COc1ccc(C(=O)OC2COC3C2OC[C@H]3OC(=O)c2ccc(OO)cc2)cc1.O.

What is the InChIKey of [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate?

The InChIKey is MYCIYQZKGYDGCX-ZQKDTKKRSA-N. The full InChI is InChI=1S/C21H20O9.2C7H12O3.H2O/c1-25-14-6-2-12(3-7-14)20(22)28-16-10-26-19-17(11-27-18(16)19)29-21(23)13-4-8-15(30-24)9-5-13;2*1-2-7(9)10-6-4-3-5-8;/h2-9,16-19,24H,10-11H2,1H3;2*2,8H,1,3-6H2;1H2/t16?,17-,18?,19?;;;/m1.../s1.

What are the key properties of [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate?

[(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate has a molecular weight of 722.74 g/mol, XLogP of 2.25, 16 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(6R)-6-(4-hydroperoxybenzoyl)oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;bis(4-hydroxybutyl prop-2-enoate);hydrate is sourced from PubChem (CID 153354446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).