[4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)

C56H54O20 — CID 153354448

About [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)

[4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate) (PubChem CID 153354448) has the molecular formula C56H54O20 and a molecular weight of 1047.03 g/mol. Its IUPAC name is [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate).

Molecular Properties

• Compound Name: [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)
• PubChem CID: 153354448
• Molecular Formula: C56H54O20
• Molecular Weight: 1047.03 g/mol
• Exact Mass: 1046.32
• IUPAC Name: [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)
• SMILES: C=CC(=O)OCCCCO.C=CC(=O)OCCCCO.O=C(Oc1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc4cc(OO)ccc4c3)cc2)cc1)c1ccc2cc(OO)ccc2c1
• InChI: InChI=1S/C42H30O14.2C7H12O3/c43-39(23-5-11-31(12-6-23)51-41(45)29-3-1-27-19-33(55-47)15-9-25(27)17-29)53-35-21-49-38-36(22-50-37(35)38)54-40(44)24-7-13-32(14-8-24)52-42(46)30-4-2-28-20-34(56-48)16-10-26(28)18-30;2*1-2-7(9)10-6-4-3-5-8/h1-20,35-38,47-48H,21-22H2;2*2,8H,1,3-6H2/t35-,36-,37?,38?;;/m1../s1
• InChIKey: ONCPHLCHRRBPDT-PPGOJNJQSA-N
• XLogP: 7.66
• TPSA: 275.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.03
LogP ≤ 5	7.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

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 [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)?

The IUPAC name of [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate) (CID 153354448) is [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate).

What is the SMILES notation for [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)?

The canonical SMILES for [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate) is C=CC(=O)OCCCCO.C=CC(=O)OCCCCO.O=C(Oc1ccc(C(=O)O[C@@H]2COC3C2OC[C@H]3OC(=O)c2ccc(OC(=O)c3ccc4cc(OO)ccc4c3)cc2)cc1)c1ccc2cc(OO)ccc2c1.

What is the InChIKey of [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)?

The InChIKey is ONCPHLCHRRBPDT-PPGOJNJQSA-N. The full InChI is InChI=1S/C42H30O14.2C7H12O3/c43-39(23-5-11-31(12-6-23)51-41(45)29-3-1-27-19-33(55-47)15-9-25(27)17-29)53-35-21-49-38-36(22-50-37(35)38)54-40(44)24-7-13-32(14-8-24)52-42(46)30-4-2-28-20-34(56-48)16-10-26(28)18-30;2*1-2-7(9)10-6-4-3-5-8/h1-20,35-38,47-48H,21-22H2;2*2,8H,1,3-6H2/t35-,36-,37?,38?;;/m1../s1.

What are the key properties of [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate)?

[4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate) has a molecular weight of 1047.03 g/mol, XLogP of 7.66, 20 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(3R,6R)-6-[4-(6-hydroperoxynaphthalene-2-carbonyl)oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 6-hydroperoxynaphthalene-2-carboxylate;bis(4-hydroxybutyl prop-2-enoate) is sourced from PubChem (CID 153354448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).