[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate

C60H66N4O22 — CID 172945744

IUPAC[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
SMILESC=CC(=O)OCCOC(=O)CCC(OO)c1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1COC=O.C=CC(=O)OCCOC(=O)CCCOOc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1C(=O)OC
InChIInChI=1S/C34H38N2O14.C26H28N2O8/c1-3-30(38)43-13-14-44-31(39)12-11-27(49-41)26-10-7-23(15-25(26)18-42-21-37)17-36-35-16-22-5-8-24(9-6-22)34(40)48-28-19-45-33-29(50-47-4-2)20-46-32(28)33;1-4-24(29)33-14-15-34-25(30)6-5-13-35-36-23-12-11-21(16-22(23)26(31)32-3)18-28-27-17-20-9-7-19(2)8-10-20/h3,5-10,15-17,21,27-29,32-33,41H,1,4,11-14,18-20H2,2H3;4,7-12,16-18H,1,5-6,13-15H2,2-3H3/b35-16+,36-17+;27-17+,28-18+/t27?,28?,29-,32-,33-;/m1./s1
InChIKeyURYQUZHAAZANEY-IEKRSPGYSA-N
MW1195.19 g/mol
LogP6.65
Rot. Bonds34

About [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate

[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate (PubChem CID 172945744) has the molecular formula C60H66N4O22 and a molecular weight of 1195.19 g/mol. Its IUPAC name is [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate.

Molecular Properties

Compound Name[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
PubChem CID172945744
Molecular FormulaC60H66N4O22
Molecular Weight1195.19 g/mol
Exact Mass1194.42
IUPAC Name[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
SMILESC=CC(=O)OCCOC(=O)CCC(OO)c1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1COC=O.C=CC(=O)OCCOC(=O)CCCOOc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1C(=O)OC
InChIInChI=1S/C34H38N2O14.C26H28N2O8/c1-3-30(38)43-13-14-44-31(39)12-11-27(49-41)26-10-7-23(15-25(26)18-42-21-37)17-36-35-16-22-5-8-24(9-6-22)34(40)48-28-19-45-33-29(50-47-4-2)20-46-32(28)33;1-4-24(29)33-14-15-34-25(30)6-5-13-35-36-23-12-11-21(16-22(23)26(31)32-3)18-28-27-17-20-9-7-19(2)8-10-20/h3,5-10,15-17,21,27-29,32-33,41H,1,4,11-14,18-20H2,2H3;4,7-12,16-18H,1,5-6,13-15H2,2-3H3/b35-16+,36-17+;27-17+,28-18+/t27?,28?,29-,32-,33-;/m1./s1
InChIKeyURYQUZHAAZANEY-IEKRSPGYSA-N
XLogP6.65
TPSA318.38 Ų
H-Bond Donors1
H-Bond Acceptors26
Rotatable Bonds34
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001195.19
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate with MolForge

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Related Compounds

4-O-[4-[(E)-[(E)-[4-[[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxycarbonyl]phenyl]methylidenehydrazinylidene]methyl]-2-methylphenyl] 1-O-(2-prop-2-enoyloxyethyl) butanedioate
CID 58370836
propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
CID 123601726
[4-[(Z)-[(Z)-[3-(formyloxymethyl)-4-[hydroperoxy-[4-(6-prop-2-enoyloxyhexoxy)phenyl]methyl]phenyl]methylidenehydrazinylidene]methyl]phenyl] 6-methoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-carboxylate
CID 123938726
4-[4-[[4-[hydroperoxy-[4-(4-prop-2-enoyloxybutoxycarbonyloxy)phenyl]methyl]-3-methylphenyl]peroxymethyl]phenoxy]carbonyloxybutyl prop-2-enoate;methyl 5-[(E)-[(E)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]-2-[[4-(6-prop-2-enoyloxyhexoxy)phenyl]methylperoxy]benzoate
CID 172959734
[(6R)-6-[[4-[(E)-[(E)-(3-ethoxy-4-hydroxyphenyl)methylidenehydrazinylidene]methyl]phenyl]methylperoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-(4-hydroxy-3-methylphenyl)methylidenehydrazinylidene]methyl]benzoate;formaldehyde
CID 172964128
methyl 2-[4-(4-prop-2-enoyloxybutoxy)benzoyl]oxy-5-[(E)-[(E)-[4-[4-(5-prop-2-enoyloxypentoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 118216302
methyl 2-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxy-5-[(Z)-[(Z)-[4-[4-(6-prop-2-enoyloxyhexoxy)benzoyl]oxyphenyl]methylidenehydrazinylidene]methyl]benzoate
CID 102136377
[(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
[(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
[(3R,3aR,6R,6aR)-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 66690293
[(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
[(3R,3aR,6S,6aS)-3-methyl-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-(4-prop-2-enoyloxybutoxy)benzoate
CID 59084138

Frequently Asked Questions

What is the IUPAC name of [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?
The IUPAC name of [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate (CID 172945744) is [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate.
What is the SMILES notation for [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?
The canonical SMILES for [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate is C=CC(=O)OCCOC(=O)CCC(OO)c1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1COC=O.C=CC(=O)OCCOC(=O)CCCOOc1ccc(/C=N/N=C/c2ccc(C)cc2)cc1C(=O)OC.
What is the InChIKey of [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?
The InChIKey is URYQUZHAAZANEY-IEKRSPGYSA-N. The full InChI is InChI=1S/C34H38N2O14.C26H28N2O8/c1-3-30(38)43-13-14-44-31(39)12-11-27(49-41)26-10-7-23(15-25(26)18-42-21-37)17-36-35-16-22-5-8-24(9-6-22)34(40)48-28-19-45-33-29(50-47-4-2)20-46-32(28)33;1-4-24(29)33-14-15-34-25(30)6-5-13-35-36-23-12-11-21(16-22(23)26(31)32-3)18-28-27-17-20-9-7-19(2)8-10-20/h3,5-10,15-17,21,27-29,32-33,41H,1,4,11-14,18-20H2,2H3;4,7-12,16-18H,1,5-6,13-15H2,2-3H3/b35-16+,36-17+;27-17+,28-18+/t27?,28?,29-,32-,33-;/m1./s1.
What are the key properties of [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate?
[(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate has a molecular weight of 1195.19 g/mol, XLogP of 6.65, 34 rotatable bonds, 1 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6R,6aS)-6-ethylperoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[(E)-[(E)-[3-(formyloxymethyl)-4-[1-hydroperoxy-4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]phenyl]methylidenehydrazinylidene]methyl]benzoate;methyl 5-[(E)-[(E)-(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate is sourced from PubChem (CID 172945744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).