[1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate

C69H68O16 — CID 88884973

About [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate

[1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate (PubChem CID 88884973) has the molecular formula C69H68O16 and a molecular weight of 1153.29 g/mol. Its IUPAC name is [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate.

Molecular Properties

• Compound Name: [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
• PubChem CID: 88884973
• Molecular Formula: C69H68O16
• Molecular Weight: 1153.29 g/mol
• Exact Mass: 1152.45
• IUPAC Name: [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate
• SMILES: CC1(C)CC2(CC(C)(C)c3cc(OC(=O)/C=C/c4ccc(OCC5CO5)cc4)c(OC(=O)/C=C/c4ccc(OCC5CO5)cc4)cc32)c2cc(OOC/C=C/c3ccc(OCC4CO4)cc3)c(OOC/C=C/c3ccc(OCC4CO4)cc3)cc21
• InChI: InChI=1S/C69H68O16/c1-67(2)43-69(59-33-62(83-66(71)28-18-48-15-25-52(26-16-48)75-38-56-42-79-56)61(31-57(59)67)82-65(70)27-17-47-13-23-51(24-14-47)74-37-55-41-78-55)44-68(3,4)58-32-63(84-80-29-5-7-45-9-19-49(20-10-45)72-35-53-39-76-53)64(34-60(58)69)85-81-30-6-8-46-11-21-50(22-12-46)73-36-54-40-77-54/h5-28,31-34,53-56H,29-30,35-44H2,1-4H3/b7-5+,8-6+,27-17+,28-18+
• InChIKey: ZAIAZYUIHDUCLW-IKWBBJHHSA-N
• XLogP: 11.73
• TPSA: 176.56 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.29
LogP ≤ 5	11.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?

The IUPAC name of [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate (CID 88884973) is [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate.

What is the SMILES notation for [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?

The canonical SMILES for [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate is CC1(C)CC2(CC(C)(C)c3cc(OC(=O)/C=C/c4ccc(OCC5CO5)cc4)c(OC(=O)/C=C/c4ccc(OCC5CO5)cc4)cc32)c2cc(OOC/C=C/c3ccc(OCC4CO4)cc3)c(OOC/C=C/c3ccc(OCC4CO4)cc3)cc21.

What is the InChIKey of [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?

The InChIKey is ZAIAZYUIHDUCLW-IKWBBJHHSA-N. The full InChI is InChI=1S/C69H68O16/c1-67(2)43-69(59-33-62(83-66(71)28-18-48-15-25-52(26-16-48)75-38-56-42-79-56)61(31-57(59)67)82-65(70)27-17-47-13-23-51(24-14-47)74-37-55-41-78-55)44-68(3,4)58-32-63(84-80-29-5-7-45-9-19-49(20-10-45)72-35-53-39-76-53)64(34-60(58)69)85-81-30-6-8-46-11-21-50(22-12-46)73-36-54-40-77-54/h5-28,31-34,53-56H,29-30,35-44H2,1-4H3/b7-5+,8-6+,27-17+,28-18+.

What are the key properties of [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate?

[1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate has a molecular weight of 1153.29 g/mol, XLogP of 11.73, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [1',1',3,3-tetramethyl-6-[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoyl]oxy-5',6'-bis[[(E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enyl]peroxy]-1,3'-spirobi[2H-indene]-5-yl] (E)-3-[4-(oxiran-2-ylmethoxy)phenyl]prop-2-enoate is sourced from PubChem (CID 88884973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).