[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate

C212H290O50 — CID 162215616

IUPAC[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OCCOC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(Oc3ccc(COC(C)C)cc3)cc1)CO2.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc(OC)c1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OCCOC(C)C.COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc1OC(C)C
InChIInChI=1S/C35H44O7.C31H44O8.C30H42O8.C30H42O7.2C29H40O7.C28H38O6/c1-23(2)7-17-30-34(5,42-30)33-32(37-6)29(19-20-35(33)22-39-35)41-31(36)18-12-25-8-13-27(14-9-25)40-28-15-10-26(11-16-28)21-38-24(3)4;1-20(2)8-12-26-30(5,39-26)29-28(34-7)24(14-15-31(29)19-37-31)38-27(32)13-10-22-9-11-23(25(18-22)33-6)36-17-16-35-21(3)4;1-18(2)9-11-24-29(5,38-24)28-27(34-8)21(13-14-30(28)17-35-30)37-25(31)12-10-20-15-22(32-6)26(36-19(3)4)23(16-20)33-7;1-20(2)7-13-25-29(5,37-25)28-27(32-6)24(15-16-30(28)19-35-30)36-26(31)14-10-22-8-11-23(12-9-22)34-18-17-33-21(3)4;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(34-19(3)4)23(16-20)31-6;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(31-6)23(16-20)34-19(3)4;1-18(2)7-13-23-27(5,34-23)26-25(30-6)22(15-16-28(26)17-31-28)33-24(29)14-10-20-8-11-21(12-9-20)32-19(3)4/h7-16,18,24,29-30,32-33H,17,19-22H2,1-6H3;8-11,13,18,21,24,26,28-29H,12,14-17,19H2,1-7H3;9-10,12,15-16,19,21,24,27-28H,11,13-14,17H2,1-8H3;7-12,14,21,24-25,27-28H,13,15-19H2,1-6H3;2*8-11,13,16,19,22,24,26-27H,12,14-15,17H2,1-7H3;7-12,14,19,22-23,25-26H,13,15-17H2,1-6H3/b18-12+;13-10+;12-10+;14-10+;2*13-10+;14-10+/t29-,30?,32-,33?,34?,35+;24-,26?,28-,29?,30?,31+;21-,24?,27-,28?,29?,30+;24-,25?,27-,28?,29?,30+;2*22-,24?,26-,27?,28?,29+;22-,23?,25-,26?,27?,28+/m1111111/s1
InChIKeyZTKPCUYIQHLGFM-XLEQKYMPSA-N
MW3638.60 g/mol
LogP37.75
Rot. Bonds77

About [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate

[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate (PubChem CID 162215616) has the molecular formula C212H290O50 and a molecular weight of 3638.60 g/mol. Its IUPAC name is [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
PubChem CID162215616
Molecular FormulaC212H290O50
Molecular Weight3638.60 g/mol
Exact Mass3636.01
IUPAC Name[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate
SMILESCO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OCCOC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(Oc3ccc(COC(C)C)cc3)cc1)CO2.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc(OC)c1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OCCOC(C)C.COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc1OC(C)C
InChIInChI=1S/C35H44O7.C31H44O8.C30H42O8.C30H42O7.2C29H40O7.C28H38O6/c1-23(2)7-17-30-34(5,42-30)33-32(37-6)29(19-20-35(33)22-39-35)41-31(36)18-12-25-8-13-27(14-9-25)40-28-15-10-26(11-16-28)21-38-24(3)4;1-20(2)8-12-26-30(5,39-26)29-28(34-7)24(14-15-31(29)19-37-31)38-27(32)13-10-22-9-11-23(25(18-22)33-6)36-17-16-35-21(3)4;1-18(2)9-11-24-29(5,38-24)28-27(34-8)21(13-14-30(28)17-35-30)37-25(31)12-10-20-15-22(32-6)26(36-19(3)4)23(16-20)33-7;1-20(2)7-13-25-29(5,37-25)28-27(32-6)24(15-16-30(28)19-35-30)36-26(31)14-10-22-8-11-23(12-9-22)34-18-17-33-21(3)4;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(34-19(3)4)23(16-20)31-6;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(31-6)23(16-20)34-19(3)4;1-18(2)7-13-23-27(5,34-23)26-25(30-6)22(15-16-28(26)17-31-28)33-24(29)14-10-20-8-11-21(12-9-20)32-19(3)4/h7-16,18,24,29-30,32-33H,17,19-22H2,1-6H3;8-11,13,18,21,24,26,28-29H,12,14-17,19H2,1-7H3;9-10,12,15-16,19,21,24,27-28H,11,13-14,17H2,1-8H3;7-12,14,21,24-25,27-28H,13,15-19H2,1-6H3;2*8-11,13,16,19,22,24,26-27H,12,14-15,17H2,1-7H3;7-12,14,19,22-23,25-26H,13,15-17H2,1-6H3/b18-12+;13-10+;12-10+;14-10+;2*13-10+;14-10+/t29-,30?,32-,33?,34?,35+;24-,26?,28-,29?,30?,31+;21-,24?,27-,28?,29?,30+;24-,25?,27-,28?,29?,30+;2*22-,24?,26-,27?,28?,29+;22-,23?,25-,26?,27?,28+/m1111111/s1
InChIKeyZTKPCUYIQHLGFM-XLEQKYMPSA-N
XLogP37.75
TPSA562.58 Ų
H-Bond Donors
H-Bond Acceptors50
Rotatable Bonds77
Heavy Atoms262
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003638.60
LogP ≤ 537.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1050

Analyze [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The IUPAC name of [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate (CID 162215616) is [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate.
What is the SMILES notation for [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The canonical SMILES for [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate is CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(OCCOC(C)C)cc1)CO2.CO[C@H]1C(C2(C)OC2CC=C(C)C)[C@]2(CC[C@H]1OC(=O)/C=C/c1ccc(Oc3ccc(COC(C)C)cc3)cc1)CO2.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc(OC)c1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OC(C)C.COc1cc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)ccc1OCCOC(C)C.COc1ccc(/C=C/C(=O)O[C@@H]2CC[C@]3(CO3)C(C3(C)OC3CC=C(C)C)[C@@H]2OC)cc1OC(C)C.
What is the InChIKey of [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
The InChIKey is ZTKPCUYIQHLGFM-XLEQKYMPSA-N. The full InChI is InChI=1S/C35H44O7.C31H44O8.C30H42O8.C30H42O7.2C29H40O7.C28H38O6/c1-23(2)7-17-30-34(5,42-30)33-32(37-6)29(19-20-35(33)22-39-35)41-31(36)18-12-25-8-13-27(14-9-25)40-28-15-10-26(11-16-28)21-38-24(3)4;1-20(2)8-12-26-30(5,39-26)29-28(34-7)24(14-15-31(29)19-37-31)38-27(32)13-10-22-9-11-23(25(18-22)33-6)36-17-16-35-21(3)4;1-18(2)9-11-24-29(5,38-24)28-27(34-8)21(13-14-30(28)17-35-30)37-25(31)12-10-20-15-22(32-6)26(36-19(3)4)23(16-20)33-7;1-20(2)7-13-25-29(5,37-25)28-27(32-6)24(15-16-30(28)19-35-30)36-26(31)14-10-22-8-11-23(12-9-22)34-18-17-33-21(3)4;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(34-19(3)4)23(16-20)31-6;1-18(2)8-12-24-28(5,36-24)27-26(32-7)22(14-15-29(27)17-33-29)35-25(30)13-10-20-9-11-21(31-6)23(16-20)34-19(3)4;1-18(2)7-13-23-27(5,34-23)26-25(30-6)22(15-16-28(26)17-31-28)33-24(29)14-10-20-8-11-21(12-9-20)32-19(3)4/h7-16,18,24,29-30,32-33H,17,19-22H2,1-6H3;8-11,13,18,21,24,26,28-29H,12,14-17,19H2,1-7H3;9-10,12,15-16,19,21,24,27-28H,11,13-14,17H2,1-8H3;7-12,14,21,24-25,27-28H,13,15-19H2,1-6H3;2*8-11,13,16,19,22,24,26-27H,12,14-15,17H2,1-7H3;7-12,14,19,22-23,25-26H,13,15-17H2,1-6H3/b18-12+;13-10+;12-10+;14-10+;2*13-10+;14-10+/t29-,30?,32-,33?,34?,35+;24-,26?,28-,29?,30?,31+;21-,24?,27-,28?,29?,30+;24-,25?,27-,28?,29?,30+;2*22-,24?,26-,27?,28?,29+;22-,23?,25-,26?,27?,28+/m1111111/s1.
What are the key properties of [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate?
[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate has a molecular weight of 3638.60 g/mol, XLogP of 37.75, 77 rotatable bonds, 0 hydrogen bond donors, and 50 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3,5-dimethoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[3-methoxy-4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(3-methoxy-4-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-(2-propan-2-yloxyethoxy)phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-[4-[4-(propan-2-yloxymethyl)phenoxy]phenyl]prop-2-enoate;[(3R,5S,6R)-5-methoxy-4-[(2S)-2-methyl-3-(3-methylbut-2-enyl)oxiran-2-yl]-1-oxaspiro[2.5]octan-6-yl] (E)-3-(4-propan-2-yloxyphenyl)prop-2-enoate is sourced from PubChem (CID 162215616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).