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

C33H36N2O12 — CID 58370836

IUPAC4-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
SMILESC=CC(=O)OCCOC(=O)CCC(=O)Oc1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1C
InChIInChI=1S/C33H36N2O12/c1-4-28(36)40-14-15-41-29(37)12-13-30(38)45-25-11-8-23(16-21(25)3)18-35-34-17-22-6-9-24(10-7-22)33(39)46-26-19-42-32-27(47-44-5-2)20-43-31(26)32/h4,6-11,16-18,26-27,31-32H,1,5,12-15,19-20H2,2-3H3/b34-17+,35-18+/t26?,27-,31-,32-/m1/s1
InChIKeyLUWHMQFOSZECRJ-BMCXYXQZSA-N
MW652.65 g/mol
LogP3.07
Rot. Bonds16

About 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

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 (PubChem CID 58370836) has the molecular formula C33H36N2O12 and a molecular weight of 652.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID58370836
Molecular FormulaC33H36N2O12
Molecular Weight652.65 g/mol
Exact Mass652.23
IUPAC Name4-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
SMILESC=CC(=O)OCCOC(=O)CCC(=O)Oc1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1C
InChIInChI=1S/C33H36N2O12/c1-4-28(36)40-14-15-41-29(37)12-13-30(38)45-25-11-8-23(16-21(25)3)18-35-34-17-22-6-9-24(10-7-22)33(39)46-26-19-42-32-27(47-44-5-2)20-43-31(26)32/h4,6-11,16-18,26-27,31-32H,1,5,12-15,19-20H2,2-3H3/b34-17+,35-18+/t26?,27-,31-,32-/m1/s1
InChIKeyLUWHMQFOSZECRJ-BMCXYXQZSA-N
XLogP3.07
TPSA166.84 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.65
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

[(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
[(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
[(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
[(3R,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-(6-prop-2-enoyloxyhexanoyloxy)benzoate
CID 58982824
[(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
[(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
[(3S,3aR,6R,6aR)-6-[4-(6-prop-2-enoyloxyhexanoyloxy)benzoyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 4-[6-(1-hydroxyprop-2-enoxy)hexanoyloxy]benzoate
CID 58151019
[(3R,3aR,6R,6aR)-6-[6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carbonyl]oxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl] 6-(6-prop-2-enoyloxyhexanoyloxy)naphthalene-2-carboxylate
CID 58330733
propyl 5-[[(4-methylphenyl)methylidenehydrazinylidene]methyl]-2-[4-oxo-4-(2-prop-2-enoyloxyethoxy)butyl]peroxybenzoate
CID 123601726
[(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
[4-[[(3R,3aR,6S,6aR)-3-[3-[4-(6-prop-2-enoyloxyhexoxy)phenyl]prop-2-enoyloxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]oxycarbonyl]phenyl] 4-(6-prop-2-enoyloxyhexoxy)benzoate
CID 90961992

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=CC(=O)OCCOC(=O)CCC(=O)Oc1ccc(/C=N/N=C/c2ccc(C(=O)OC3CO[C@H]4[C@@H]3OC[C@H]4OOCC)cc2)cc1C.
What is the InChIKey of 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?
The InChIKey is LUWHMQFOSZECRJ-BMCXYXQZSA-N. The full InChI is InChI=1S/C33H36N2O12/c1-4-28(36)40-14-15-41-29(37)12-13-30(38)45-25-11-8-23(16-21(25)3)18-35-34-17-22-6-9-24(10-7-22)33(39)46-26-19-42-32-27(47-44-5-2)20-43-31(26)32/h4,6-11,16-18,26-27,31-32H,1,5,12-15,19-20H2,2-3H3/b34-17+,35-18+/t26?,27-,31-,32-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.65 g/mol, XLogP of 3.07, 16 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58370836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).