[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

C91H94O30 — CID 160599696

IUPAC[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CCOOCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C)cc1.COc1ccc(COO[C@H]2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1.COc1ccc(COOc2ccc(COO[C@H]3CO[C@@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@H]34)cc2)cc1
InChIInChI=1S/C36H34O12.C33H36O10.C22H24O8/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25;1-4-18-39-40-22-7-20-37-28-12-8-26(9-13-28)24-41-43-31-17-16-30(23-25(31)3)42-33(35)27-10-14-29(15-11-27)36-19-6-21-38-32(34)5-2;1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-18,31-34H,19-22H2,1-2H3;4-5,8-17,23H,1-2,6-7,18-22,24H2,3H3;3-10,18-21H,11-13H2,1-2H3/t31?,32-,33+,34+;;18?,19-,20+,21+/m0.0/s1
InChIKeyRECKBOVARAURRC-MSINWHSHSA-N
MW1667.72 g/mol
LogP13.94
Rot. Bonds42

About [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate

[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (PubChem CID 160599696) has the molecular formula C91H94O30 and a molecular weight of 1667.72 g/mol. Its IUPAC name is [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.

Molecular Properties

Compound Name[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
PubChem CID160599696
Molecular FormulaC91H94O30
Molecular Weight1667.72 g/mol
Exact Mass1666.58
IUPAC Name[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
SMILESC=CCOOCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C)cc1.COc1ccc(COO[C@H]2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1.COc1ccc(COOc2ccc(COO[C@H]3CO[C@@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@H]34)cc2)cc1
InChIInChI=1S/C36H34O12.C33H36O10.C22H24O8/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25;1-4-18-39-40-22-7-20-37-28-12-8-26(9-13-28)24-41-43-31-17-16-30(23-25(31)3)42-33(35)27-10-14-29(15-11-27)36-19-6-21-38-32(34)5-2;1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-18,31-34H,19-22H2,1-2H3;4-5,8-17,23H,1-2,6-7,18-22,24H2,3H3;3-10,18-21H,11-13H2,1-2H3/t31?,32-,33+,34+;;18?,19-,20+,21+/m0.0/s1
InChIKeyRECKBOVARAURRC-MSINWHSHSA-N
XLogP13.94
TPSA316.10 Ų
H-Bond Donors
H-Bond Acceptors30
Rotatable Bonds42
Heavy Atoms121
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001667.72
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate with MolForge

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Related Compounds

[4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 20586860
[(3R,3aR,6R,6aR)-6-[3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 3-methoxy-4-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxybenzoate
CID 89106426
[4-[[6-[[4-[(4-methylphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methylbenzoate
CID 20645979
methane;[3-methyl-4-[[4-[6-(oxiran-2-yl)hexoxy]phenyl]methylperoxy]phenyl] 4-[6-(oxiran-2-yl)hexoxy]benzoate;[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 159953816
[(6R)-6-[4-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)benzoyl]oxybenzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 58234142
[3-methyl-4-[[4-(6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-[3-(3-methoxypropoxy)propoxymethyl]benzoate
CID 118553458
[(3aR,6S,6aR)-6-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoyl]oxybenzoate;[3-methyl-4-[2-[4-(2-prop-2-enoyloxyethoxycarbonyloxy)phenyl]acetyl]oxyphenyl] 4-(2-prop-2-enoyloxyethoxycarbonyloxy)benzoate
CID 160818122
[6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate
CID 20610677
[4-(4-ethenylbenzoyl)oxy-2,3-dimethylphenyl] 4-ethenylbenzoate;[4-(4-ethenylbenzoyl)oxy-2-methylphenyl] 4-methylbenzoate;3-[(E)-2-(4-ethenylphenyl)ethenoxy]-6-[(E)-3-(4-ethenylphenyl)prop-2-enyl]peroxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan;formaldehyde;[4-(4-methylcyclohexyl)phenyl] 4-ethenylbenzoate;(4-methylphenyl) (E)-3-(4-ethenylphenyl)prop-2-enoate;(4-methylphenyl) 4-(oxiran-2-ylmethyl)benzoate;[4-[[4-(3-methyl-6-prop-2-enylperoxyhexoxy)phenyl]methylperoxy]phenyl] 4-(3-methyl-6-prop-2-enoyloxyhexoxy)benzoate
CID 160892697
[4-[[(3S,3aR,6R,6aR)-3-[3-[4-[4-(4-prop-2-enoyloxybutoxy)phenyl]phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-methoxybenzoate
CID 91190279
ethane;[3-methyl-4-[4-(3-prop-2-enoyloxypropoxy)benzoyl]oxyphenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate
CID 145125314
[(3aS,6R,6aS)-6-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59985061

Frequently Asked Questions

What is the IUPAC name of [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The IUPAC name of [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate (CID 160599696) is [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate.
What is the SMILES notation for [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The canonical SMILES for [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is C=CCOOCCCOc1ccc(COOc2ccc(OC(=O)c3ccc(OCCCOC(=O)C=C)cc3)cc2C)cc1.COc1ccc(COO[C@H]2CO[C@@H]3C(OC(=O)c4ccc(OC)cc4)CO[C@H]23)cc1.COc1ccc(COOc2ccc(COO[C@H]3CO[C@@H]4C(OC(=O)c5ccc(OC(=O)c6ccc(OC)cc6)cc5)CO[C@H]34)cc2)cc1.
What is the InChIKey of [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
The InChIKey is RECKBOVARAURRC-MSINWHSHSA-N. The full InChI is InChI=1S/C36H34O12.C33H36O10.C22H24O8/c1-39-27-11-3-23(4-12-27)19-43-47-30-13-5-24(6-14-30)20-44-48-32-22-42-33-31(21-41-34(32)33)46-36(38)26-9-17-29(18-10-26)45-35(37)25-7-15-28(40-2)16-8-25;1-4-18-39-40-22-7-20-37-28-12-8-26(9-13-28)24-41-43-31-17-16-30(23-25(31)3)42-33(35)27-10-14-29(15-11-27)36-19-6-21-38-32(34)5-2;1-24-16-7-3-14(4-8-16)11-28-30-19-13-27-20-18(12-26-21(19)20)29-22(23)15-5-9-17(25-2)10-6-15/h3-18,31-34H,19-22H2,1-2H3;4-5,8-17,23H,1-2,6-7,18-22,24H2,3H3;3-10,18-21H,11-13H2,1-2H3/t31?,32-,33+,34+;;18?,19-,20+,21+/m0.0/s1.
What are the key properties of [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate?
[(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate has a molecular weight of 1667.72 g/mol, XLogP of 13.94, 42 rotatable bonds, 0 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6S,6aS)-6-[(4-methoxyphenyl)methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-methoxybenzoate;[4-[[(3aR,6S,6aS)-6-[[4-[(4-methoxyphenyl)methylperoxy]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl] 4-methoxybenzoate;[3-methyl-4-[[4-(3-prop-2-enylperoxypropoxy)phenyl]methylperoxy]phenyl] 4-(3-prop-2-enoyloxypropoxy)benzoate is sourced from PubChem (CID 160599696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).