[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate

C36H60O5 — CID 123790990

About [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate (PubChem CID 123790990) has the molecular formula C36H60O5 and a molecular weight of 572.87 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate
• PubChem CID: 123790990
• Molecular Formula: C36H60O5
• Molecular Weight: 572.87 g/mol
• Exact Mass: 572.44
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate
• SMILES: CCCCCCC=CCCCCCCCCC=CCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC
• InChI: InChI=1S/C36H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(37)40-30-26-27-36(28-39-36)34(33(30)38-5)35(4)31(41-35)25-24-29(2)3/h11-12,21-22,24,30-31,33-34H,6-10,13-20,23,25-28H2,1-5H3/t30-,31-,33-,34-,35+,36+/m1/s1
• InChIKey: SLTYEPZEFPFFIU-HABVGYIUSA-N
• XLogP: 9.20
• TPSA: 60.59 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 21
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.87
LogP ≤ 5	9.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate (CID 123790990) is [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate is CCCCCCC=CCCCCCCCCC=CCC(=O)O[C@@H]1CC[C@]2(CO2)[C@@H]([C@@]2(C)O[C@@H]2CC=C(C)C)[C@@H]1OC.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate?

The InChIKey is SLTYEPZEFPFFIU-HABVGYIUSA-N. The full InChI is InChI=1S/C36H60O5/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-32(37)40-30-26-27-36(28-39-36)34(33(30)38-5)35(4)31(41-35)25-24-29(2)3/h11-12,21-22,24,30-31,33-34H,6-10,13-20,23,25-28H2,1-5H3/t30-,31-,33-,34-,35+,36+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate has a molecular weight of 572.87 g/mol, XLogP of 9.20, 21 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] icosa-3,13-dienoate is sourced from PubChem (CID 123790990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).