(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

C148H211F13O38 — CID 157205009

IUPAC(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F.CO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F
InChIInChI=1S/2C17H23F3O4.2C17H24O4.2C17H26O4.C16H23FO4.2C15H21F3O5/c2*1-9-7-16(8-23-16)14(13(22-4)12(9)21)15(3)11(24-15)6-5-10(2)17(18,19)20;2*1-10-8-17(9-20-17)15(14(19-3)13(10)18)16(2)12(21-16)7-6-11-4-5-11;2*1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17;1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16;2*1-8-6-14(7-22-14)12(11(20-3)10(8)19)13(2)9(23-13)4-5-21-15(16,17)18/h2*5,9,11,13-14H,6-8H2,1-4H3;2*6,10,12,14-15H,4-5,7-9H2,1-3H3;2*6,11-12,14-15H,7-9H2,1-5H3;5,10-11,13-14H,6-8H2,1-4H3;2*8-9,11-12H,4-7H2,1-3H3/b2*10-5+;;;;;;;/t9-,11+,13+,14+,15-,16-;9-,11-,13-,14-,15+,16+;10-,12+,14+,15+,16-,17-;10-,12-,14-,15-,16+,17+;11-,12+,14+,15+,16-,17-;11-,12-,14-,15-,16+,17+;10-,11+,13+,14+,15-,16-;8-,9+,11+,12+,13-,14-;8-,9-,11-,12-,13+,14+/m010101001/s1
InChIKeyARGDWEDEOMBPGU-METGHDBLSA-N
MW2845.25 g/mol
LogP22.02
Rot. Bonds38

About (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one

(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (PubChem CID 157205009) has the molecular formula C148H211F13O38 and a molecular weight of 2845.25 g/mol. Its IUPAC name is (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.

Molecular Properties

Compound Name(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
PubChem CID157205009
Molecular FormulaC148H211F13O38
Molecular Weight2845.25 g/mol
Exact Mass2843.44
IUPAC Name(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one
SMILESCO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F.CO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F
InChIInChI=1S/2C17H23F3O4.2C17H24O4.2C17H26O4.C16H23FO4.2C15H21F3O5/c2*1-9-7-16(8-23-16)14(13(22-4)12(9)21)15(3)11(24-15)6-5-10(2)17(18,19)20;2*1-10-8-17(9-20-17)15(14(19-3)13(10)18)16(2)12(21-16)7-6-11-4-5-11;2*1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17;1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16;2*1-8-6-14(7-22-14)12(11(20-3)10(8)19)13(2)9(23-13)4-5-21-15(16,17)18/h2*5,9,11,13-14H,6-8H2,1-4H3;2*6,10,12,14-15H,4-5,7-9H2,1-3H3;2*6,11-12,14-15H,7-9H2,1-5H3;5,10-11,13-14H,6-8H2,1-4H3;2*8-9,11-12H,4-7H2,1-3H3/b2*10-5+;;;;;;;/t9-,11+,13+,14+,15-,16-;9-,11-,13-,14-,15+,16+;10-,12+,14+,15+,16-,17-;10-,12-,14-,15-,16+,17+;11-,12+,14+,15+,16-,17-;11-,12-,14-,15-,16+,17+;10-,11+,13+,14+,15-,16-;8-,9+,11+,12+,13-,14-;8-,9-,11-,12-,13+,14+/m010101001/s1
InChIKeyARGDWEDEOMBPGU-METGHDBLSA-N
XLogP22.02
TPSA480.70 Ų
H-Bond Donors
H-Bond Acceptors38
Rotatable Bonds38
Heavy Atoms199
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002845.25
LogP ≤ 522.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1038

Analyze (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one with MolForge

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What is the IUPAC name of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The IUPAC name of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one (CID 157205009) is (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one.
What is the SMILES notation for (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The canonical SMILES for (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F.CO[C@@H]1C(=O)[C@@H](F)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1C/C=C(\C)C(F)(F)F.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C(C)C.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CC=C1CC1.CO[C@@H]1C(=O)[C@H](C)C[C@]2(CO2)[C@H]1[C@@]1(C)O[C@@H]1CCOC(F)(F)F.
What is the InChIKey of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
The InChIKey is ARGDWEDEOMBPGU-METGHDBLSA-N. The full InChI is InChI=1S/2C17H23F3O4.2C17H24O4.2C17H26O4.C16H23FO4.2C15H21F3O5/c2*1-9-7-16(8-23-16)14(13(22-4)12(9)21)15(3)11(24-15)6-5-10(2)17(18,19)20;2*1-10-8-17(9-20-17)15(14(19-3)13(10)18)16(2)12(21-16)7-6-11-4-5-11;2*1-10(2)6-7-12-16(4,21-12)15-14(19-5)13(18)11(3)8-17(15)9-20-17;1-9(2)5-6-11-15(3,21-11)14-13(19-4)12(18)10(17)7-16(14)8-20-16;2*1-8-6-14(7-22-14)12(11(20-3)10(8)19)13(2)9(23-13)4-5-21-15(16,17)18/h2*5,9,11,13-14H,6-8H2,1-4H3;2*6,10,12,14-15H,4-5,7-9H2,1-3H3;2*6,11-12,14-15H,7-9H2,1-5H3;5,10-11,13-14H,6-8H2,1-4H3;2*8-9,11-12H,4-7H2,1-3H3/b2*10-5+;;;;;;;/t9-,11+,13+,14+,15-,16-;9-,11-,13-,14-,15+,16+;10-,12+,14+,15+,16-,17-;10-,12-,14-,15-,16+,17+;11-,12+,14+,15+,16-,17-;11-,12-,14-,15-,16+,17+;10-,11+,13+,14+,15-,16-;8-,9+,11+,12+,13-,14-;8-,9-,11-,12-,13+,14+/m010101001/s1.
What are the key properties of (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one?
(3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one has a molecular weight of 2845.25 g/mol, XLogP of 22.02, 38 rotatable bonds, 0 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S,7S)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-4-[(2R,3R)-3-(2-cyclopropylideneethyl)-2-methyloxiran-2-yl]-5-methoxy-7-methyl-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-7-fluoro-5-methoxy-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[2-(trifluoromethoxy)ethyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7S)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one;(3R,4S,5S,7R)-5-methoxy-7-methyl-4-[(2R,3R)-2-methyl-3-[(E)-4,4,4-trifluoro-3-methylbut-2-enyl]oxiran-2-yl]-1-oxaspiro[2.5]octan-6-one is sourced from PubChem (CID 157205009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).