[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate

About [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate

[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate (PubChem CID 126573324) has the molecular formula C26H40N2O6 and a molecular weight of 476.61 g/mol. Its IUPAC name is [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate.

Molecular Properties

Compound Name	[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate
PubChem CID	126573324
Molecular Formula	C26H40N2O6
Molecular Weight	476.61 g/mol
Exact Mass	476.29
IUPAC Name	[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate
SMILES	COC1C(OC(=O)N2CC(=CCN3CCOCC3)C2)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C
InChI	InChI=1S/C26H40N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,8,20-23H,6-7,9-17H2,1-4H3/t20?,21-,22?,23?,25?,26?/m1/s1
InChIKey	SSMUSDBEBDVRJW-NMBNTWCXSA-N
XLogP	2.77
TPSA	76.30 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	7
Heavy Atoms	34
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.61
LogP ≤ 5	2.77
H-Bond Donors ≤ 5	0
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'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate?

The IUPAC name of [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate (CID 126573324) is [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate.

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

The canonical SMILES for [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate is COC1C(OC(=O)N2CC(=CCN3CCOCC3)C2)CCC2(CO2)C1C1(C)O[C@@H]1CC=C(C)C.

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

The InChIKey is SSMUSDBEBDVRJW-NMBNTWCXSA-N. The full InChI is InChI=1S/C26H40N2O6/c1-18(2)5-6-21-25(3,34-21)23-22(30-4)20(7-9-26(23)17-32-26)33-24(29)28-15-19(16-28)8-10-27-11-13-31-14-12-27/h5,8,20-23H,6-7,9-17H2,1-4H3/t20?,21-,22?,23?,25?,26?/m1/s1.

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

[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate has a molecular weight of 476.61 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-(2-morpholin-4-ylethylidene)azetidine-1-carboxylate is sourced from PubChem (CID 126573324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).