[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate

C54H64O10 — CID 54429328

About [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate

[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate (PubChem CID 54429328) has the molecular formula C54H64O10 and a molecular weight of 873.10 g/mol. Its IUPAC name is [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate.

Molecular Properties

• Compound Name: [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
• PubChem CID: 54429328
• Molecular Formula: C54H64O10
• Molecular Weight: 873.10 g/mol
• Exact Mass: 872.45
• IUPAC Name: [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate
• SMILES: C=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1
• InChI: InChI=1S/C54H64O10/c1-3-51(55)61-39-17-11-7-5-9-15-37-59-47-33-29-43(30-34-47)41-21-25-45(26-22-41)53(57)63-49-19-13-14-20-50(49)64-54(58)46-27-23-42(24-28-46)44-31-35-48(36-32-44)60-38-16-10-6-8-12-18-40-62-52(56)4-2/h3-4,21-36,49-50H,1-2,5-20,37-40H2/t49-,50-/m1/s1
• InChIKey: WGJFGNDNPZLHOT-CDKYPKJRSA-N
• XLogP: 12.24
• TPSA: 123.66 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 28
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.10
LogP ≤ 5	12.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate?

The IUPAC name of [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate (CID 54429328) is [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate.

What is the SMILES notation for [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate?

The canonical SMILES for [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate is C=CC(=O)OCCCCCCCCOc1ccc(-c2ccc(C(=O)O[C@@H]3CCCC[C@H]3OC(=O)c3ccc(-c4ccc(OCCCCCCCCOC(=O)C=C)cc4)cc3)cc2)cc1.

What is the InChIKey of [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate?

The InChIKey is WGJFGNDNPZLHOT-CDKYPKJRSA-N. The full InChI is InChI=1S/C54H64O10/c1-3-51(55)61-39-17-11-7-5-9-15-37-59-47-33-29-43(30-34-47)41-21-25-45(26-22-41)53(57)63-49-19-13-14-20-50(49)64-54(58)46-27-23-42(24-28-46)44-31-35-48(36-32-44)60-38-16-10-6-8-12-18-40-62-52(56)4-2/h3-4,21-36,49-50H,1-2,5-20,37-40H2/t49-,50-/m1/s1.

What are the key properties of [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate?

[(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate has a molecular weight of 873.10 g/mol, XLogP of 12.24, 28 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R)-2-[4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoyl]oxycyclohexyl] 4-[4-(8-prop-2-enoyloxyoctoxy)phenyl]benzoate is sourced from PubChem (CID 54429328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).