[4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate

C54H42O16 — CID 129257608

About [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate

[4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (PubChem CID 129257608) has the molecular formula C54H42O16 and a molecular weight of 946.91 g/mol. Its IUPAC name is [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.

Molecular Properties

• Compound Name: [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
• PubChem CID: 129257608
• Molecular Formula: C54H42O16
• Molecular Weight: 946.91 g/mol
• Exact Mass: 946.25
• IUPAC Name: [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate
• SMILES: C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)Oc3cccc4c3C3(CC4)CCc4cccc(OC(=O)Oc5ccc(OC(=O)c6ccc(OCOC(=O)C=C)cc6)cc5)c43)cc2)cc1
• InChI: InChI=1S/C54H42O16/c1-3-46(55)62-32-31-61-38-15-11-36(12-16-38)50(57)65-40-19-23-42(24-20-40)67-52(59)69-44-9-5-7-34-27-29-54(48(34)44)30-28-35-8-6-10-45(49(35)54)70-53(60)68-43-25-21-41(22-26-43)66-51(58)37-13-17-39(18-14-37)63-33-64-47(56)4-2/h3-26H,1-2,27-33H2
• InChIKey: SBXAFIGODQVVIR-UHFFFAOYSA-N
• XLogP: 9.63
• TPSA: 194.72 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	946.91
LogP ≤ 5	9.63
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': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?

The IUPAC name of [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate (CID 129257608) is [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate.

What is the SMILES notation for [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?

The canonical SMILES for [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is C=CC(=O)OCCOc1ccc(C(=O)Oc2ccc(OC(=O)Oc3cccc4c3C3(CC4)CCc4cccc(OC(=O)Oc5ccc(OC(=O)c6ccc(OCOC(=O)C=C)cc6)cc5)c43)cc2)cc1.

What is the InChIKey of [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?

The InChIKey is SBXAFIGODQVVIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H42O16/c1-3-46(55)62-32-31-61-38-15-11-36(12-16-38)50(57)65-40-19-23-42(24-20-40)67-52(59)69-44-9-5-7-34-27-29-54(48(34)44)30-28-35-8-6-10-45(49(35)54)70-53(60)68-43-25-21-41(22-26-43)66-51(58)37-13-17-39(18-14-37)63-33-64-47(56)4-2/h3-26H,1-2,27-33H2.

What are the key properties of [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate?

[4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate has a molecular weight of 946.91 g/mol, XLogP of 9.63, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[4'-[4-[4-(prop-2-enoyloxymethoxy)benzoyl]oxyphenoxy]carbonyloxy-3,3'-spirobi[1,2-dihydroindene]-4-yl]oxycarbonyloxy]phenyl] 4-(2-prop-2-enoyloxyethoxy)benzoate is sourced from PubChem (CID 129257608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).