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

C21H35NO6 — CID 76815730

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

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate (PubChem CID 76815730) has the molecular formula C21H35NO6 and a molecular weight of 397.51 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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)carbamate
• PubChem CID: 76815730
• Molecular Formula: C21H35NO6
• Molecular Weight: 397.51 g/mol
• Exact Mass: 397.25
• IUPAC Name: [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate
• SMILES: COC1C(OC(=O)NC(C)(C)CO)CCC2(CO2)C1C1(C)OC1CC=C(C)C
• InChI: InChI=1S/C21H35NO6/c1-13(2)7-8-15-20(5,28-15)17-16(25-6)14(9-10-21(17)12-26-21)27-18(24)22-19(3,4)11-23/h7,14-17,23H,8-12H2,1-6H3,(H,22,24)
• InChIKey: AFSOHIIZXYEGPU-UHFFFAOYSA-N
• XLogP: 2.56
• TPSA: 92.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	397.51
LogP ≤ 5	2.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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 [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)carbamate (CID 76815730) is [5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)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-(1-hydroxy-2-methylpropan-2-yl)carbamate is COC1C(OC(=O)NC(C)(C)CO)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-(1-hydroxy-2-methylpropan-2-yl)carbamate?

The InChIKey is AFSOHIIZXYEGPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO6/c1-13(2)7-8-15-20(5,28-15)17-16(25-6)14(9-10-21(17)12-26-21)27-18(24)22-19(3,4)11-23/h7,14-17,23H,8-12H2,1-6H3,(H,22,24).

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-(1-hydroxy-2-methylpropan-2-yl)carbamate?

[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-(1-hydroxy-2-methylpropan-2-yl)carbamate has a molecular weight of 397.51 g/mol, XLogP of 2.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 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-(1-hydroxy-2-methylpropan-2-yl)carbamate is sourced from PubChem (CID 76815730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).