[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate

C21H35N3O6 — CID 20872960

About [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate (PubChem CID 20872960) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 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] N-[2-(2-aminoethylamino)acetyl]carbamate.

Molecular Properties

• Compound Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
• PubChem CID: 20872960
• Molecular Formula: C21H35N3O6
• Molecular Weight: 425.53 g/mol
• Exact Mass: 425.25
• IUPAC Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate
• SMILES: COC1C(OC(=O)NC(=O)CNCCN)CCC2(CO2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C21H35N3O6/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)24-16(25)11-23-10-9-22/h5,14-15,17-18,23H,6-12,22H2,1-4H3,(H,24,25,26)
• InChIKey: VDJNBKGHVGYSHU-UHFFFAOYSA-N
• XLogP: 0.86
• TPSA: 127.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.53
LogP ≤ 5	0.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate?

The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate (CID 20872960) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate.

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] N-[2-(2-aminoethylamino)acetyl]carbamate?

The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate is COC1C(OC(=O)NC(=O)CNCCN)CCC2(CO2)C1C1(C)OC1CC=C(C)C.

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] N-[2-(2-aminoethylamino)acetyl]carbamate?

The InChIKey is VDJNBKGHVGYSHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(2)5-6-15-20(3,30-15)18-17(27-4)14(7-8-21(18)12-28-21)29-19(26)24-16(25)11-23-10-9-22/h5,14-15,17-18,23H,6-12,22H2,1-4H3,(H,24,25,26).

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] N-[2-(2-aminoethylamino)acetyl]carbamate?

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-aminoethylamino)acetyl]carbamate has a molecular weight of 425.53 g/mol, XLogP of 0.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 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] N-[2-(2-aminoethylamino)acetyl]carbamate is sourced from PubChem (CID 20872960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).