tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine

C213H306Cl5IN6O27Si6 — CID 158081649

IUPACtert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine
SMILESCC(C)[Si](Oc1ccc(/C=C\[C@@H](C)N)cc1)(C(C)C)C(C)C.CC(C)[Si](Oc1ccc(I)cc1)(C(C)C)C(C)C.CCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)C=C[C@H]2c2ccc(OC)cc2Cl)cc1.CC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.CC[C@@]12CC[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.COc1ccc(/C=C/C=C/C(=O)N(C(=O)OC(C)(C)C)[C@H](C)/C=C\c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1.COc1ccc([C@@H]2C=C[C@H]3C(=O)N(C(=O)OC(C)(C)C)[C@H](C)[C@H]3[C@H]2c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C38H56ClNO5Si.C38H54ClNO5Si.2C36H50ClNO5Si.C31H38ClNO5.C19H33NOSi.C15H25IOSi/c2*1-13-38-21-20-31(30-19-18-29(43-12)22-32(30)39)33(34(38)26(8)40(35(38)41)36(42)44-37(9,10)11)27-14-16-28(17-15-27)45-46(23(2)3,24(4)5)25(6)7;1-21(2)44(22(3)4,23(5)6)43-26-14-12-25(13-15-26)33-29(28-17-16-27(41-11)20-31(28)37)18-19-30-32(33)24(7)38(34(30)39)35(40)42-36(8,9)10;1-25(2)44(26(3)4,27(5)6)43-31-21-18-29(19-22-31)17-16-28(7)38(35(40)42-36(8,9)10)34(39)15-13-12-14-30-20-23-32(41-11)24-33(30)37;1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6;1-14(2)22(15(3)4,16(5)6)21-19-12-10-18(11-13-19)9-8-17(7)20;1-11(2)18(12(3)4,13(5)6)17-15-9-7-14(16)8-10-15/h14-19,22-26,31,33-34H,13,20-21H2,1-12H3;14-26,31,33-34H,13H2,1-12H3;12-24,29-30,32-33H,1-11H3;12-28H,1-11H3;10-19,24,26-27H,8-9H2,1-7H3;8-17H,20H2,1-7H3;7-13H,1-6H3/b;;;14-12+,15-13+,17-16-;;9-8-;/t2*26-,31+,33+,34+,38-;24-,29+,30-,32-,33+;28-;19-,24+,26+,27+,31-;17-;/m111111./s1
InChIKeyFNAHELGQDWIIPZ-IIPYXLHGSA-N
MW3855.49 g/mol
LogP60.15
Rot. Bonds56

About tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine

tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine (PubChem CID 158081649) has the molecular formula C213H306Cl5IN6O27Si6 and a molecular weight of 3855.49 g/mol. Its IUPAC name is tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine.

Molecular Properties

Compound Nametert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine
PubChem CID158081649
Molecular FormulaC213H306Cl5IN6O27Si6
Molecular Weight3855.49 g/mol
Exact Mass3849.89
IUPAC Nametert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine
SMILESCC(C)[Si](Oc1ccc(/C=C\[C@@H](C)N)cc1)(C(C)C)C(C)C.CC(C)[Si](Oc1ccc(I)cc1)(C(C)C)C(C)C.CCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)C=C[C@H]2c2ccc(OC)cc2Cl)cc1.CC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.CC[C@@]12CC[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.COc1ccc(/C=C/C=C/C(=O)N(C(=O)OC(C)(C)C)[C@H](C)/C=C\c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1.COc1ccc([C@@H]2C=C[C@H]3C(=O)N(C(=O)OC(C)(C)C)[C@H](C)[C@H]3[C@H]2c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1
InChIInChI=1S/C38H56ClNO5Si.C38H54ClNO5Si.2C36H50ClNO5Si.C31H38ClNO5.C19H33NOSi.C15H25IOSi/c2*1-13-38-21-20-31(30-19-18-29(43-12)22-32(30)39)33(34(38)26(8)40(35(38)41)36(42)44-37(9,10)11)27-14-16-28(17-15-27)45-46(23(2)3,24(4)5)25(6)7;1-21(2)44(22(3)4,23(5)6)43-26-14-12-25(13-15-26)33-29(28-17-16-27(41-11)20-31(28)37)18-19-30-32(33)24(7)38(34(30)39)35(40)42-36(8,9)10;1-25(2)44(26(3)4,27(5)6)43-31-21-18-29(19-22-31)17-16-28(7)38(35(40)42-36(8,9)10)34(39)15-13-12-14-30-20-23-32(41-11)24-33(30)37;1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6;1-14(2)22(15(3)4,16(5)6)21-19-12-10-18(11-13-19)9-8-17(7)20;1-11(2)18(12(3)4,13(5)6)17-15-9-7-14(16)8-10-15/h14-19,22-26,31,33-34H,13,20-21H2,1-12H3;14-26,31,33-34H,13H2,1-12H3;12-24,29-30,32-33H,1-11H3;12-28H,1-11H3;10-19,24,26-27H,8-9H2,1-7H3;8-17H,20H2,1-7H3;7-13H,1-6H3/b;;;14-12+,15-13+,17-16-;;9-8-;/t2*26-,31+,33+,34+,38-;24-,29+,30-,32-,33+;28-;19-,24+,26+,27+,31-;17-;/m111111./s1
InChIKeyFNAHELGQDWIIPZ-IIPYXLHGSA-N
XLogP60.15
TPSA369.83 Ų
H-Bond Donors1
H-Bond Acceptors28
Rotatable Bonds56
Heavy Atoms258
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003855.49
LogP ≤ 560.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1028

Analyze tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine?
The IUPAC name of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine (CID 158081649) is tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine.
What is the SMILES notation for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine?
The canonical SMILES for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine is CC(C)[Si](Oc1ccc(/C=C\[C@@H](C)N)cc1)(C(C)C)C(C)C.CC(C)[Si](Oc1ccc(I)cc1)(C(C)C)C(C)C.CCOc1ccc([C@@H]2[C@@H]3[C@@H](C)N(C(=O)OC(C)(C)C)C(=O)[C@]3(CC)C=C[C@H]2c2ccc(OC)cc2Cl)cc1.CC[C@@]12C=C[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.CC[C@@]12CC[C@@H](c3ccc(OC)cc3Cl)[C@H](c3ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc3)[C@@H]1[C@@H](C)N(C(=O)OC(C)(C)C)C2=O.COc1ccc(/C=C/C=C/C(=O)N(C(=O)OC(C)(C)C)[C@H](C)/C=C\c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1.COc1ccc([C@@H]2C=C[C@H]3C(=O)N(C(=O)OC(C)(C)C)[C@H](C)[C@H]3[C@H]2c2ccc(O[Si](C(C)C)(C(C)C)C(C)C)cc2)c(Cl)c1.
What is the InChIKey of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine?
The InChIKey is FNAHELGQDWIIPZ-IIPYXLHGSA-N. The full InChI is InChI=1S/C38H56ClNO5Si.C38H54ClNO5Si.2C36H50ClNO5Si.C31H38ClNO5.C19H33NOSi.C15H25IOSi/c2*1-13-38-21-20-31(30-19-18-29(43-12)22-32(30)39)33(34(38)26(8)40(35(38)41)36(42)44-37(9,10)11)27-14-16-28(17-15-27)45-46(23(2)3,24(4)5)25(6)7;1-21(2)44(22(3)4,23(5)6)43-26-14-12-25(13-15-26)33-29(28-17-16-27(41-11)20-31(28)37)18-19-30-32(33)24(7)38(34(30)39)35(40)42-36(8,9)10;1-25(2)44(26(3)4,27(5)6)43-31-21-18-29(19-22-31)17-16-28(7)38(35(40)42-36(8,9)10)34(39)15-13-12-14-30-20-23-32(41-11)24-33(30)37;1-8-31-17-16-24(23-15-14-22(36-7)18-25(23)32)26(20-10-12-21(13-11-20)37-9-2)27(31)19(3)33(28(31)34)29(35)38-30(4,5)6;1-14(2)22(15(3)4,16(5)6)21-19-12-10-18(11-13-19)9-8-17(7)20;1-11(2)18(12(3)4,13(5)6)17-15-9-7-14(16)8-10-15/h14-19,22-26,31,33-34H,13,20-21H2,1-12H3;14-26,31,33-34H,13H2,1-12H3;12-24,29-30,32-33H,1-11H3;12-28H,1-11H3;10-19,24,26-27H,8-9H2,1-7H3;8-17H,20H2,1-7H3;7-13H,1-6H3/b;;;14-12+,15-13+,17-16-;;9-8-;/t2*26-,31+,33+,34+,38-;24-,29+,30-,32-,33+;28-;19-,24+,26+,27+,31-;17-;/m111111./s1.
What are the key properties of tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine?
tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine has a molecular weight of 3855.49 g/mol, XLogP of 60.15, 56 rotatable bonds, 1 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,4,5,6,7,7a-hexahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-3a-ethyl-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-7-(4-ethoxyphenyl)-3a-ethyl-1-methyl-3-oxo-1,6,7,7a-tetrahydroisoindole-2-carboxylate;tert-butyl (1R,3aR,6R,7S,7aS)-6-(2-chloro-4-methoxyphenyl)-1-methyl-3-oxo-7-[4-tri(propan-2-yl)silyloxyphenyl]-3a,6,7,7a-tetrahydro-1H-isoindole-2-carboxylate;tert-butyl N-[(2E,4E)-5-(2-chloro-4-methoxyphenyl)penta-2,4-dienoyl]-N-[(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-yl]carbamate;(4-iodophenoxy)-tri(propan-2-yl)silane;(Z,2R)-4-[4-tri(propan-2-yl)silyloxyphenyl]but-3-en-2-amine is sourced from PubChem (CID 158081649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).