[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate

C145H245N5O30 — CID 158489485

About [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate

[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate (PubChem CID 158489485) has the molecular formula C145H245N5O30 and a molecular weight of 2538.56 g/mol. Its IUPAC name is [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate.

Molecular Properties

• Compound Name: [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
• PubChem CID: 158489485
• Molecular Formula: C145H245N5O30
• Molecular Weight: 2538.56 g/mol
• Exact Mass: 2536.78
• IUPAC Name: [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate
• SMILES: CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC
• InChI: InChI=1S/5C29H49NO6/c5*1-6-7-13-24(31)30-19-12-10-8-9-11-14-25(32)35-22-17-18-29(20-34-29)27(26(22)33-5)28(4)23(36-28)16-15-21(2)3/h5*15,22-23,26-27H,6-14,16-20H2,1-5H3,(H,30,31)/t5*22?,23-,26?,27?,28?,29+/m11111/s1
• InChIKey: HINDJVQXLISQCD-ARRZNHGCSA-N
• XLogP: 26.26
• TPSA: 448.45 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 80
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2538.56
LogP ≤ 5	26.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate?

The IUPAC name of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate (CID 158489485) is [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate.

What is the SMILES notation for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate?

The canonical SMILES for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate is CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.CCCCC(=O)NCCCCCCCC(=O)OC1CC[C@]2(CO2)C(C2(C)O[C@@H]2CC=C(C)C)C1OC.

What is the InChIKey of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate?

The InChIKey is HINDJVQXLISQCD-ARRZNHGCSA-N. The full InChI is InChI=1S/5C29H49NO6/c5*1-6-7-13-24(31)30-19-12-10-8-9-11-14-25(32)35-22-17-18-29(20-34-29)27(26(22)33-5)28(4)23(36-28)16-15-21(2)3/h5*15,22-23,26-27H,6-14,16-20H2,1-5H3,(H,30,31)/t5*22?,23-,26?,27?,28?,29+/m11111/s1.

What are the key properties of [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate?

[(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate has a molecular weight of 2538.56 g/mol, XLogP of 26.26, 80 rotatable bonds, 5 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 8-(pentanoylamino)octanoate is sourced from PubChem (CID 158489485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).