[(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] 2-(2-methylprop-2-enylamino)acetate

C22H35NO5 — CID 10135208

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] 2-(2-methylprop-2-enylamino)acetate

[(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] 2-(2-methylprop-2-enylamino)acetate (PubChem CID 10135208) has the molecular formula C22H35NO5 and a molecular weight of 393.52 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] 2-(2-methylprop-2-enylamino)acetate.

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] 2-(2-methylprop-2-enylamino)acetate
• PubChem CID: 10135208
• Molecular Formula: C22H35NO5
• Molecular Weight: 393.52 g/mol
• Exact Mass: 393.25
• 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] 2-(2-methylprop-2-enylamino)acetate
• SMILES: C=C(C)CNCC(=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/C22H35NO5/c1-14(2)7-8-17-21(5,28-17)20-19(25-6)16(9-10-22(20)13-26-22)27-18(24)12-23-11-15(3)4/h7,16-17,19-20,23H,3,8-13H2,1-2,4-6H3/t16-,17-,19-,20-,21-,22+/m1/s1
• InChIKey: HZQYSTZVQVGOFB-QYRJXPSASA-N
• XLogP: 2.77
• TPSA: 72.62 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	393.52
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	1
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 [(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] 2-(2-methylprop-2-enylamino)acetate?

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] 2-(2-methylprop-2-enylamino)acetate (CID 10135208) 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] 2-(2-methylprop-2-enylamino)acetate.

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] 2-(2-methylprop-2-enylamino)acetate?

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] 2-(2-methylprop-2-enylamino)acetate is C=C(C)CNCC(=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-[(2S,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-methylprop-2-enylamino)acetate?

The InChIKey is HZQYSTZVQVGOFB-QYRJXPSASA-N. The full InChI is InChI=1S/C22H35NO5/c1-14(2)7-8-17-21(5,28-17)20-19(25-6)16(9-10-22(20)13-26-22)27-18(24)12-23-11-15(3)4/h7,16-17,19-20,23H,3,8-13H2,1-2,4-6H3/t16-,17-,19-,20-,21-,22+/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] 2-(2-methylprop-2-enylamino)acetate?

[(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] 2-(2-methylprop-2-enylamino)acetate has a molecular weight of 393.52 g/mol, XLogP of 2.77, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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] 2-(2-methylprop-2-enylamino)acetate is sourced from PubChem (CID 10135208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).