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

C21H33NO6 — CID 123271969

IUPAC[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
SMILESCOC1C(OC(=O)N2CC(C)(O)C2)CCC2(CO2)C1C1(C)OC1C=CC(C)C
InChIInChI=1S/C21H33NO6/c1-13(2)6-7-15-20(4,28-15)17-16(25-5)14(8-9-21(17)12-26-21)27-18(23)22-10-19(3,24)11-22/h6-7,13-17,24H,8-12H2,1-5H3
InChIKeyKQOGURDVIHCKDQ-UHFFFAOYSA-N
MW395.50 g/mol
LogP2.12
Rot. Bonds5

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

[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate (PubChem CID 123271969) has the molecular formula C21H33NO6 and a molecular weight of 395.50 g/mol. Its IUPAC name is [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate.

Molecular Properties

Compound Name[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
PubChem CID123271969
Molecular FormulaC21H33NO6
Molecular Weight395.50 g/mol
Exact Mass395.23
IUPAC Name[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
SMILESCOC1C(OC(=O)N2CC(C)(O)C2)CCC2(CO2)C1C1(C)OC1C=CC(C)C
InChIInChI=1S/C21H33NO6/c1-13(2)6-7-15-20(4,28-15)17-16(25-5)14(8-9-21(17)12-26-21)27-18(23)22-10-19(3,24)11-22/h6-7,13-17,24H,8-12H2,1-5H3
InChIKeyKQOGURDVIHCKDQ-UHFFFAOYSA-N
XLogP2.12
TPSA84.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate with MolForge

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Related Compounds

[(3R,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-hydroxyazetidine-1-carboxylate
CID 126603782
[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 2-(2-hydroxypropan-2-yl)pyrrolidine-1-carboxylate
CID 118053372
[(3R,5S,6R)-5-methoxy-4-[(3R)-2-methyl-3-[(E)-3-methylbut-1-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 118053347
[(4S,5S,6R)-5-methoxy-4-[(1S,2S)-1-methyl-2-(3-methylbut-2-enyl)cyclopropyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate
CID 165062828
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] pyrrolidine-1-carboxylate
CID 123416256
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 6-(2,2-difluoroethyl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
CID 126574230
sodium 2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]-3-methylazetidin-3-yl]oxyacetate
CID 138690037
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 9-(2,2-difluoroethyl)-3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 126573942
[(4S,5S,6R)-5-methoxy-4-[(1R,2R)-1-methyl-2-(3-methylbut-2-enyl)cyclobutyl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxyazetidine-1-carboxylate
CID 174244899
methanol;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate;[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbutyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-(3,3-difluoroazetidin-1-yl)ethyl]azetidine-1-carboxylate
CID 159237875
[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (1S,5R)-6-[(3-fluoro-3-methylazetidin-1-yl)methyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 126591150
sodium 2-[1-[[(3R,4S,5S,6R)-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl]oxycarbonyl]azetidin-3-yl]oxyacetate
CID 138689839

Frequently Asked Questions

What is the IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The IUPAC name of [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate (CID 123271969) is [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate.
What is the SMILES notation for [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The canonical SMILES for [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate is COC1C(OC(=O)N2CC(C)(O)C2)CCC2(CO2)C1C1(C)OC1C=CC(C)C.
What is the InChIKey of [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
The InChIKey is KQOGURDVIHCKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33NO6/c1-13(2)6-7-15-20(4,28-15)17-16(25-5)14(8-9-21(17)12-26-21)27-18(23)22-10-19(3,24)11-22/h6-7,13-17,24H,8-12H2,1-5H3.
What are the key properties of [5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate?
[5-methoxy-4-[2-methyl-3-(3-methylbut-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate has a molecular weight of 395.50 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 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-1-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-hydroxy-3-methylazetidine-1-carboxylate is sourced from PubChem (CID 123271969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).