(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate

C350H310F27O55P11S9 — CID 162260022

IUPAC(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1OC2(O[C@@H](CC)c3cccc(O)c32)c2c(O)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/2C43H38O3P2.2C43H38O2P2.2C32H28F3O6PS.C32H28F3O5PS.3C21H18F6O8S2.C19H20O4/c2*1-3-37-35-27-17-29-39(47(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(45-37)42-36(38(4-2)46-43)28-18-30-40(42)48(44,33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-37-35-27-17-29-39(46(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(44-37)42-36(38(4-2)45-43)28-18-30-40(42)47(33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-3-25-23-17-11-19-27(40-42(36,37)32(33,34)35)29(23)31(38-25)30-24(26(4-2)39-31)18-12-20-28(30)41(21-13-7-5-8-14-21)22-15-9-6-10-16-22;3*1-3-13-11-7-5-9-15(34-36(28,29)20(22,23)24)17(11)19(32-13)18-12(14(4-2)33-19)8-6-10-16(18)35-37(30,31)21(25,26)27;1-3-15-11-7-5-9-13(20)17(11)19(22-15)18-12(16(4-2)23-19)8-6-10-14(18)21/h2*5-30,37-38H,3-4H2,1-2H3;2*5-30,37-38H,3-4H2,1-2H3;2*5-20,25-26H,3-4H2,1-2H3;5-20,25-26H,3-4H2,1-2H3;3*5-10,13-14H,3-4H2,1-2H3;5-10,15-16,20-21H,3-4H2,1-2H3/t37-,38-,43+;37-,38-,43-;2*37-,38-,43?;25-,26-,31+;2*25-,26-,31-;3*13-,14-,19?;15-,16-,19?/m00000000000/s1
InChIKeyZZCRBRMZCOVHOI-GAUOUARXSA-N
MW6538.54 g/mol
LogP73.69
Rot. Bonds73

About (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate

(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (PubChem CID 162260022) has the molecular formula C350H310F27O55P11S9 and a molecular weight of 6538.54 g/mol. Its IUPAC name is (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
PubChem CID162260022
Molecular FormulaC350H310F27O55P11S9
Molecular Weight6538.54 g/mol
Exact Mass6533.56
IUPAC Name(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate
SMILESCC[C@@H]1OC2(O[C@@H](CC)c3cccc(O)c32)c2c(O)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21
InChIInChI=1S/2C43H38O3P2.2C43H38O2P2.2C32H28F3O6PS.C32H28F3O5PS.3C21H18F6O8S2.C19H20O4/c2*1-3-37-35-27-17-29-39(47(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(45-37)42-36(38(4-2)46-43)28-18-30-40(42)48(44,33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-37-35-27-17-29-39(46(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(44-37)42-36(38(4-2)45-43)28-18-30-40(42)47(33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-3-25-23-17-11-19-27(40-42(36,37)32(33,34)35)29(23)31(38-25)30-24(26(4-2)39-31)18-12-20-28(30)41(21-13-7-5-8-14-21)22-15-9-6-10-16-22;3*1-3-13-11-7-5-9-15(34-36(28,29)20(22,23)24)17(11)19(32-13)18-12(14(4-2)33-19)8-6-10-16(18)35-37(30,31)21(25,26)27;1-3-15-11-7-5-9-13(20)17(11)19(22-15)18-12(16(4-2)23-19)8-6-10-14(18)21/h2*5-30,37-38H,3-4H2,1-2H3;2*5-30,37-38H,3-4H2,1-2H3;2*5-20,25-26H,3-4H2,1-2H3;5-20,25-26H,3-4H2,1-2H3;3*5-10,13-14H,3-4H2,1-2H3;5-10,15-16,20-21H,3-4H2,1-2H3/t37-,38-,43+;37-,38-,43-;2*37-,38-,43?;25-,26-,31+;2*25-,26-,31-;3*13-,14-,19?;15-,16-,19?/m00000000000/s1
InChIKeyZZCRBRMZCOVHOI-GAUOUARXSA-N
XLogP73.69
TPSA702.13 Ų
H-Bond Donors2
H-Bond Acceptors55
Rotatable Bonds73
Heavy Atoms452
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5006538.54
LogP ≤ 573.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1055

Analyze (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The IUPAC name of (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate (CID 162260022) is (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate.
What is the SMILES notation for (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The canonical SMILES for (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is CC[C@@H]1OC2(O[C@@H](CC)c3cccc(O)c32)c2c(O)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(OS(=O)(=O)C(F)(F)F)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1OC2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(=O)(c4ccccc4)c4ccccc4)c32)c2c1cccc2P(c1ccccc1)c1ccccc1.CC[C@@H]1O[C@]2(O[C@@H](CC)c3cccc(P(c4ccccc4)c4ccccc4)c32)c2c(OS(=O)(=O)C(F)(F)F)cccc21.
What is the InChIKey of (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
The InChIKey is ZZCRBRMZCOVHOI-GAUOUARXSA-N. The full InChI is InChI=1S/2C43H38O3P2.2C43H38O2P2.2C32H28F3O6PS.C32H28F3O5PS.3C21H18F6O8S2.C19H20O4/c2*1-3-37-35-27-17-29-39(47(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(45-37)42-36(38(4-2)46-43)28-18-30-40(42)48(44,33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-37-35-27-17-29-39(46(31-19-9-5-10-20-31)32-21-11-6-12-22-32)41(35)43(44-37)42-36(38(4-2)45-43)28-18-30-40(42)47(33-23-13-7-14-24-33)34-25-15-8-16-26-34;2*1-3-25-23-17-11-19-27(41-43(37,38)32(33,34)35)29(23)31(39-25)30-24(26(4-2)40-31)18-12-20-28(30)42(36,21-13-7-5-8-14-21)22-15-9-6-10-16-22;1-3-25-23-17-11-19-27(40-42(36,37)32(33,34)35)29(23)31(38-25)30-24(26(4-2)39-31)18-12-20-28(30)41(21-13-7-5-8-14-21)22-15-9-6-10-16-22;3*1-3-13-11-7-5-9-15(34-36(28,29)20(22,23)24)17(11)19(32-13)18-12(14(4-2)33-19)8-6-10-16(18)35-37(30,31)21(25,26)27;1-3-15-11-7-5-9-13(20)17(11)19(22-15)18-12(16(4-2)23-19)8-6-10-14(18)21/h2*5-30,37-38H,3-4H2,1-2H3;2*5-30,37-38H,3-4H2,1-2H3;2*5-20,25-26H,3-4H2,1-2H3;5-20,25-26H,3-4H2,1-2H3;3*5-10,13-14H,3-4H2,1-2H3;5-10,15-16,20-21H,3-4H2,1-2H3/t37-,38-,43+;37-,38-,43-;2*37-,38-,43?;25-,26-,31+;2*25-,26-,31-;3*13-,14-,19?;15-,16-,19?/m00000000000/s1.
What are the key properties of (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate?
(1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate has a molecular weight of 6538.54 g/mol, XLogP of 73.69, 73 rotatable bonds, 2 hydrogen bond donors, and 55 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,1'S)-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4,4'-diol;tris([(1S,1'S)-1,1'-diethyl-4'-(trifluoromethylsulfonyloxy)-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate);bis([(1S,1'S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane);[(1S,1'S,3S)-4'-diphenylphosphanyl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl]-diphenylphosphane;[(1S,1'S,3R)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate;[(1S,1'S,3S)-4'-diphenylphosphoryl-1,1'-diethyl-3,3'-spirobi[1H-2-benzofuran]-4-yl] trifluoromethanesulfonate is sourced from PubChem (CID 162260022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).