[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

C31H51N3O6 — CID 10166530

About [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (PubChem CID 10166530) has the molecular formula C31H51N3O6 and a molecular weight of 561.76 g/mol. Its IUPAC name is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

Molecular Properties

• Compound Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• PubChem CID: 10166530
• Molecular Formula: C31H51N3O6
• Molecular Weight: 561.76 g/mol
• Exact Mass: 561.38
• IUPAC Name: [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate
• SMILES: CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)N2CCC(N3CCCC3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C
• InChI: InChI=1S/C31H51N3O6/c1-20(2)9-10-24-30(5,40-24)27-26(37-6)23(11-14-31(27)19-38-31)39-29(36)32-25(21(3)4)28(35)34-17-12-22(13-18-34)33-15-7-8-16-33/h9,21-27H,7-8,10-19H2,1-6H3,(H,32,36)/t23-,24-,25-,26-,27-,30-,31+/m1/s1
• InChIKey: UOYGEXIZBFVSDX-XJCLYHHNSA-N
• XLogP: 3.90
• TPSA: 96.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.76
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The IUPAC name of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate (CID 10166530) is [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate.

What is the SMILES notation for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The canonical SMILES for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is CO[C@@H]1[C@H](OC(=O)N[C@@H](C(=O)N2CCC(N3CCCC3)CC2)C(C)C)CC[C@]2(CO2)[C@H]1[C@]1(C)O[C@@H]1CC=C(C)C.

What is the InChIKey of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

The InChIKey is UOYGEXIZBFVSDX-XJCLYHHNSA-N. The full InChI is InChI=1S/C31H51N3O6/c1-20(2)9-10-24-30(5,40-24)27-26(37-6)23(11-14-31(27)19-38-31)39-29(36)32-25(21(3)4)28(35)34-17-12-22(13-18-34)33-15-7-8-16-33/h9,21-27H,7-8,10-19H2,1-6H3,(H,32,36)/t23-,24-,25-,26-,27-,30-,31+/m1/s1.

What are the key properties of [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate?

[(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate has a molecular weight of 561.76 g/mol, XLogP of 3.90, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S,5S,6R)-5-methoxy-4-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[(2R)-3-methyl-1-oxo-1-(4-pyrrolidin-1-ylpiperidin-1-yl)butan-2-yl]carbamate is sourced from PubChem (CID 10166530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).