[(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

C24H36F2N2O5 — CID 126574230

IUPAC[(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
SMILESCO[C@@H]1[C@H](OC(=O)N2CC3(CN(CC(F)F)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H36F2N2O5/c1-15(2)5-6-17-22(3,33-17)20-19(30-4)16(7-8-24(20)14-31-24)32-21(29)28-12-23(13-28)10-27(11-23)9-18(25)26/h5,16-20H,6-14H2,1-4H3/t16-,17-,19-,20-,22+,24+/m1/s1
InChIKeyZIBCRMIIEKVSKA-HXTOIJBDSA-N
MW470.56 g/mol
LogP3.08
Rot. Bonds7

About [(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

[(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 (PubChem CID 126574230) has the molecular formula C24H36F2N2O5 and a molecular weight of 470.56 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID126574230
Molecular FormulaC24H36F2N2O5
Molecular Weight470.56 g/mol
Exact Mass470.26
IUPAC Name[(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
SMILESCO[C@@H]1[C@H](OC(=O)N2CC3(CN(CC(F)F)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C
InChIInChI=1S/C24H36F2N2O5/c1-15(2)5-6-17-22(3,33-17)20-19(30-4)16(7-8-24(20)14-31-24)32-21(29)28-12-23(13-28)10-27(11-23)9-18(25)26/h5,16-20H,6-14H2,1-4H3/t16-,17-,19-,20-,22+,24+/m1/s1
InChIKeyZIBCRMIIEKVSKA-HXTOIJBDSA-N
XLogP3.08
TPSA67.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.56
LogP ≤ 53.08
H-Bond Donors ≤ 50
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 [(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 with MolForge

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Related Compounds

[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
[(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] 4-[2-[1-(2,2-difluoroethyl)azetidin-3-yl]ethyl]piperidine-1-carboxylate
CID 126573503
[5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] 3-[2-[4-(2,2-difluoroethyl)piperazin-1-yl]ethyl]azetidine-1-carboxylate
CID 126573292
[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] (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]-3-methylazetidin-3-yl]oxyacetate
CID 138690037
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] 3-[2-(4-fluoropiperidin-1-yl)ethyl]azetidine-1-carboxylate
CID 126573439
[5-methoxy-4-[2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] formate
CID 22169531
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
[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
[(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-morpholin-4-ylethyl)azetidine-1-carboxylate
CID 126573394

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CO[C@@H]1[C@H](OC(=O)N2CC3(CN(CC(F)F)C3)C2)CC[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.
What is the InChIKey of [(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?
The InChIKey is ZIBCRMIIEKVSKA-HXTOIJBDSA-N. The full InChI is InChI=1S/C24H36F2N2O5/c1-15(2)5-6-17-22(3,33-17)20-19(30-4)16(7-8-24(20)14-31-24)32-21(29)28-12-23(13-28)10-27(11-23)9-18(25)26/h5,16-20H,6-14H2,1-4H3/t16-,17-,19-,20-,22+,24+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 470.56 g/mol, XLogP of 3.08, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 126574230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).