[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

C40H44N2O12 — CID 123938726

About [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

[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 (PubChem CID 123938726) has the molecular formula C40H44N2O12 and a molecular weight of 744.79 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 123938726
• Molecular Formula: C40H44N2O12
• Molecular Weight: 744.79 g/mol
• Exact Mass: 744.29
• IUPAC Name: [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
• SMILES: C=CC(=O)OCCCCCCOc1ccc(C(OO)c2ccc(/C=N\N=C/c3ccc(OC(=O)C4COC5C(OC)COC45)cc3)cc2COC=O)cc1
• InChI: InChI=1S/C40H44N2O12/c1-3-36(44)50-19-7-5-4-6-18-49-31-15-11-29(12-16-31)37(54-46)33-17-10-28(20-30(33)23-48-26-43)22-42-41-21-27-8-13-32(14-9-27)53-40(45)34-24-51-39-35(47-2)25-52-38(34)39/h3,8-17,20-22,26,34-35,37-39,46H,1,4-7,18-19,23-25H2,2H3/b41-21-,42-22-
• InChIKey: LADVMFIENWYCCA-CXYYOQNPSA-N
• XLogP: 5.39
• TPSA: 170.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	744.79
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is C=CC(=O)OCCCCCCOc1ccc(C(OO)c2ccc(/C=N\N=C/c3ccc(OC(=O)C4COC5C(OC)COC45)cc3)cc2COC=O)cc1.

What is the InChIKey of [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?

The InChIKey is LADVMFIENWYCCA-CXYYOQNPSA-N. The full InChI is InChI=1S/C40H44N2O12/c1-3-36(44)50-19-7-5-4-6-18-49-31-15-11-29(12-16-31)37(54-46)33-17-10-28(20-30(33)23-48-26-43)22-42-41-21-27-8-13-32(14-9-27)53-40(45)34-24-51-39-35(47-2)25-52-38(34)39/h3,8-17,20-22,26,34-35,37-39,46H,1,4-7,18-19,23-25H2,2H3/b41-21-,42-22-.

What are the key properties of [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?

[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 has a molecular weight of 744.79 g/mol, XLogP of 5.39, 21 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 123938726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).