[(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate

C38H52O16 — CID 118406595

About [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate

[(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate (PubChem CID 118406595) has the molecular formula C38H52O16 and a molecular weight of 764.82 g/mol. Its IUPAC name is [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate.

Molecular Properties

• Compound Name: [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
• PubChem CID: 118406595
• Molecular Formula: C38H52O16
• Molecular Weight: 764.82 g/mol
• Exact Mass: 764.33
• IUPAC Name: [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate
• SMILES: C=CC(=O)OCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=C)CC[C@@H]1OC(=O)CCCCOC(=O)C=C
• InChI: InChI=1S/C38H52O16/c1-5-29(39)47-23-13-9-17-33(43)51-27-21-22-28(52-34(44)18-10-14-24-48-30(40)6-2)38(54-36(46)20-12-16-26-50-32(42)8-4)37(27)53-35(45)19-11-15-25-49-31(41)7-3/h5-8,27-28,37-38H,1-4,9-26H2/t27-,28+,37-,38-/m0/s1
• InChIKey: CCQLZBRLDZFXHN-BNYWCMEJSA-N
• XLogP: 4.03
• TPSA: 210.40 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	764.82
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

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 [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?

The IUPAC name of [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate (CID 118406595) is [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate.

What is the SMILES notation for [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?

The canonical SMILES for [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate is C=CC(=O)OCCCCC(=O)O[C@@H]1[C@@H](OC(=O)CCCCOC(=O)C=C)[C@H](OC(=O)CCCCOC(=O)C=C)CC[C@@H]1OC(=O)CCCCOC(=O)C=C.

What is the InChIKey of [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?

The InChIKey is CCQLZBRLDZFXHN-BNYWCMEJSA-N. The full InChI is InChI=1S/C38H52O16/c1-5-29(39)47-23-13-9-17-33(43)51-27-21-22-28(52-34(44)18-10-14-24-48-30(40)6-2)38(54-36(46)20-12-16-26-50-32(42)8-4)37(27)53-35(45)19-11-15-25-49-31(41)7-3/h5-8,27-28,37-38H,1-4,9-26H2/t27-,28+,37-,38-/m0/s1.

What are the key properties of [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate?

[(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate has a molecular weight of 764.82 g/mol, XLogP of 4.03, 28 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,3S,4R)-2,3,4-tris(5-prop-2-enoyloxypentanoyloxy)cyclohexyl] 5-prop-2-enoyloxypentanoate is sourced from PubChem (CID 118406595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).