[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate

C72H114O10 — CID 123506789

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate (PubChem CID 123506789) has the molecular formula C72H114O10 and a molecular weight of 1139.69 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate.

Molecular Properties

• Compound Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate
• PubChem CID: 123506789
• Molecular Formula: C72H114O10
• Molecular Weight: 1139.69 g/mol
• Exact Mass: 1138.84
• IUPAC Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate
• SMILES: CCCCC=CC=CC=CCCC=CC=CCCCC(=O)OC1CCC2(CO2)C(C2(CC(C)CCCCCCCCC=CCCCCCCCC(=O)OC3CCC4(CO4)C(C4(C)OC4CC=C(C)C)C3OC)OC2CC=C(C)C)C1OC
• InChI: InChI=1S/C72H114O10/c1-10-11-12-13-14-15-16-17-18-19-22-25-28-32-35-38-41-44-64(74)80-60-50-52-71(55-78-71)68(66(60)76-9)72(62(82-72)48-46-57(4)5)53-58(6)42-39-36-33-30-27-24-21-20-23-26-29-31-34-37-40-43-63(73)79-59-49-51-70(54-77-70)67(65(59)75-8)69(7)61(81-69)47-45-56(2)3/h13-18,20,23,25,28,32,35,45-46,58-62,65-68H,10-12,19,21-22,24,26-27,29-31,33-34,36-44,47-55H2,1-9H3
• InChIKey: ZUPGZKIMXIHXFP-UHFFFAOYSA-N
• XLogP: 17.56
• TPSA: 121.18 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 42
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1139.69
LogP ≤ 5	17.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate?

The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate (CID 123506789) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate.

What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate?

The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate is CCCCC=CC=CC=CCCC=CC=CCCCC(=O)OC1CCC2(CO2)C(C2(CC(C)CCCCCCCCC=CCCCCCCCC(=O)OC3CCC4(CO4)C(C4(C)OC4CC=C(C)C)C3OC)OC2CC=C(C)C)C1OC.

What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate?

The InChIKey is ZUPGZKIMXIHXFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H114O10/c1-10-11-12-13-14-15-16-17-18-19-22-25-28-32-35-38-41-44-64(74)80-60-50-52-71(55-78-71)68(66(60)76-9)72(62(82-72)48-46-57(4)5)53-58(6)42-39-36-33-30-27-24-21-20-23-26-29-31-34-37-40-43-63(73)79-59-49-51-70(54-77-70)67(65(59)75-8)69(7)61(81-69)47-45-56(2)3/h13-18,20,23,25,28,32,35,45-46,58-62,65-68H,10-12,19,21-22,24,26-27,29-31,33-34,36-44,47-55H2,1-9H3.

What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate?

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate has a molecular weight of 1139.69 g/mol, XLogP of 17.56, 42 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 20-[2-(6-icosa-5,7,11,13,15-pentaenoyloxy-5-methoxy-1-oxaspiro[2.5]octan-4-yl)-3-(3-methylbut-2-enyl)oxiran-2-yl]-19-methylicos-9-enoate is sourced from PubChem (CID 123506789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).