(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

C221H253O40PS7 — CID 157403292

IUPAC(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CSC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.Cc1ccc(C[C@@H]2[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@@H](Cc3ccccc3)S2(=O)=O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C52H55O10PS.C38H42O6S.C38H42O4S.C37H40O7S.C24H30O4S.C23H28O5S.C9H16O4S/c1-52(2)61-50-48(56-34-41-20-10-4-11-21-41)46(32-39-18-8-3-9-19-39)64(54,55)47(49(51(50)62-52)57-35-42-22-12-5-13-23-42)33-40-28-30-45(31-29-40)58-38-63(53,59-36-43-24-14-6-15-25-43)60-37-44-26-16-7-17-27-44;1-27-19-21-29(22-20-27)24-33-35(42-26-31-17-11-6-12-18-31)37-36(43-38(2,3)44-37)34(41-25-30-15-9-5-10-16-30)32(45(33,39)40)23-28-13-7-4-8-14-28;1-27-19-21-29(22-20-27)24-33-35(40-26-31-17-11-6-12-18-31)37-36(41-38(2,3)42-37)34(39-25-30-15-9-5-10-16-30)32(43-33)23-28-13-7-4-8-14-28;1-37(2)43-35-33(41-24-28-14-8-4-9-15-28)31(22-26-12-6-3-7-13-26)45(39,40)32(23-27-18-20-30(38)21-19-27)34(36(35)44-37)42-25-29-16-10-5-11-17-29;1-15-9-11-17(12-10-15)14-19-21(26)23-22(27-24(2,3)28-23)20(25)18(29-19)13-16-7-5-4-6-8-16;1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16;1-9(2)12-7-5(10)3-14-4-6(11)8(7)13-9/h3-31,46-51H,32-38H2,1-2H3;4-22,32-37H,23-26H2,1-3H3;4-22,32-37H,23-26H2,1-3H3;3-21,31-36,38H,22-25H2,1-2H3;4-12,18-23,25-26H,13-14H2,1-3H3;3-11,18-22,24-25H,12-14H2,1-2H3;5-8,10-11H,3-4H2,1-2H3/t46-,47-,48+,49+,50+,51+;2*32-,33-,34+,35+,36+,37+;31-,32-,33+,34+,35+,36+;18-,19-,20+,21+,22+,23+;18-,19+,20-,21-,22-;5-,6-,7-,8-/m1111100/s1
InChIKeyBNKQNQIKAUCQFY-CECJUMAGSA-N
MW3804.86 g/mol
LogP37.56
Rot. Bonds58

About (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol

(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (PubChem CID 157403292) has the molecular formula C221H253O40PS7 and a molecular weight of 3804.86 g/mol. Its IUPAC name is (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.

Molecular Properties

Compound Name(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
PubChem CID157403292
Molecular FormulaC221H253O40PS7
Molecular Weight3804.86 g/mol
Exact Mass3801.55
IUPAC Name(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol
SMILESCC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CSC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.Cc1ccc(C[C@@H]2[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@@H](Cc3ccccc3)S2(=O)=O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)cc1
InChIInChI=1S/C52H55O10PS.C38H42O6S.C38H42O4S.C37H40O7S.C24H30O4S.C23H28O5S.C9H16O4S/c1-52(2)61-50-48(56-34-41-20-10-4-11-21-41)46(32-39-18-8-3-9-19-39)64(54,55)47(49(51(50)62-52)57-35-42-22-12-5-13-23-42)33-40-28-30-45(31-29-40)58-38-63(53,59-36-43-24-14-6-15-25-43)60-37-44-26-16-7-17-27-44;1-27-19-21-29(22-20-27)24-33-35(42-26-31-17-11-6-12-18-31)37-36(43-38(2,3)44-37)34(41-25-30-15-9-5-10-16-30)32(45(33,39)40)23-28-13-7-4-8-14-28;1-27-19-21-29(22-20-27)24-33-35(40-26-31-17-11-6-12-18-31)37-36(41-38(2,3)42-37)34(39-25-30-15-9-5-10-16-30)32(43-33)23-28-13-7-4-8-14-28;1-37(2)43-35-33(41-24-28-14-8-4-9-15-28)31(22-26-12-6-3-7-13-26)45(39,40)32(23-27-18-20-30(38)21-19-27)34(36(35)44-37)42-25-29-16-10-5-11-17-29;1-15-9-11-17(12-10-15)14-19-21(26)23-22(27-24(2,3)28-23)20(25)18(29-19)13-16-7-5-4-6-8-16;1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16;1-9(2)12-7-5(10)3-14-4-6(11)8(7)13-9/h3-31,46-51H,32-38H2,1-2H3;4-22,32-37H,23-26H2,1-3H3;4-22,32-37H,23-26H2,1-3H3;3-21,31-36,38H,22-25H2,1-2H3;4-12,18-23,25-26H,13-14H2,1-3H3;3-11,18-22,24-25H,12-14H2,1-2H3;5-8,10-11H,3-4H2,1-2H3/t46-,47-,48+,49+,50+,51+;2*32-,33-,34+,35+,36+,37+;31-,32-,33+,34+,35+,36+;18-,19-,20+,21+,22+,23+;18-,19+,20-,21-,22-;5-,6-,7-,8-/m1111100/s1
InChIKeyBNKQNQIKAUCQFY-CECJUMAGSA-N
XLogP37.56
TPSA501.08 Ų
H-Bond Donors7
H-Bond Acceptors44
Rotatable Bonds58
Heavy Atoms269
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003804.86
LogP ≤ 537.56
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1044

Analyze (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol with MolForge

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What is the IUPAC name of (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The IUPAC name of (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol (CID 157403292) is (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol.
What is the SMILES notation for (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The canonical SMILES for (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)CSC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](O)[C@@H](Cc1ccc(OCc3ccccc3)cc1)SC[C@@H]2O.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(O)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.CC1(C)O[C@@H]2[C@@H](O1)[C@@H](OCc1ccccc1)[C@@H](Cc1ccc(OCP(=O)(OCc3ccccc3)OCc3ccccc3)cc1)S(=O)(=O)[C@H](Cc1ccccc1)[C@@H]2OCc1ccccc1.Cc1ccc(C[C@@H]2[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@@H](OCc3ccccc3)[C@@H](Cc3ccccc3)S2(=O)=O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](O)[C@@H]3OC(C)(C)O[C@H]3[C@H]2O)cc1.Cc1ccc(C[C@H]2S[C@H](Cc3ccccc3)[C@H](OCc3ccccc3)[C@@H]3OC(C)(C)O[C@H]3[C@H]2OCc2ccccc2)cc1.
What is the InChIKey of (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
The InChIKey is BNKQNQIKAUCQFY-CECJUMAGSA-N. The full InChI is InChI=1S/C52H55O10PS.C38H42O6S.C38H42O4S.C37H40O7S.C24H30O4S.C23H28O5S.C9H16O4S/c1-52(2)61-50-48(56-34-41-20-10-4-11-21-41)46(32-39-18-8-3-9-19-39)64(54,55)47(49(51(50)62-52)57-35-42-22-12-5-13-23-42)33-40-28-30-45(31-29-40)58-38-63(53,59-36-43-24-14-6-15-25-43)60-37-44-26-16-7-17-27-44;1-27-19-21-29(22-20-27)24-33-35(42-26-31-17-11-6-12-18-31)37-36(43-38(2,3)44-37)34(41-25-30-15-9-5-10-16-30)32(45(33,39)40)23-28-13-7-4-8-14-28;1-27-19-21-29(22-20-27)24-33-35(40-26-31-17-11-6-12-18-31)37-36(41-38(2,3)42-37)34(39-25-30-15-9-5-10-16-30)32(43-33)23-28-13-7-4-8-14-28;1-37(2)43-35-33(41-24-28-14-8-4-9-15-28)31(22-26-12-6-3-7-13-26)45(39,40)32(23-27-18-20-30(38)21-19-27)34(36(35)44-37)42-25-29-16-10-5-11-17-29;1-15-9-11-17(12-10-15)14-19-21(26)23-22(27-24(2,3)28-23)20(25)18(29-19)13-16-7-5-4-6-8-16;1-23(2)27-21-18(24)14-29-19(20(25)22(21)28-23)12-15-8-10-17(11-9-15)26-13-16-6-4-3-5-7-16;1-9(2)12-7-5(10)3-14-4-6(11)8(7)13-9/h3-31,46-51H,32-38H2,1-2H3;4-22,32-37H,23-26H2,1-3H3;4-22,32-37H,23-26H2,1-3H3;3-21,31-36,38H,22-25H2,1-2H3;4-12,18-23,25-26H,13-14H2,1-3H3;3-11,18-22,24-25H,12-14H2,1-2H3;5-8,10-11H,3-4H2,1-2H3/t46-,47-,48+,49+,50+,51+;2*32-,33-,34+,35+,36+,37+;31-,32-,33+,34+,35+,36+;18-,19-,20+,21+,22+,23+;18-,19+,20-,21-,22-;5-,6-,7-,8-/m1111100/s1.
What are the key properties of (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol?
(3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol has a molecular weight of 3804.86 g/mol, XLogP of 37.56, 58 rotatable bonds, 7 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4R,5R,7R,8R,8aR)-7-benzyl-5-[[4-[bis(phenylmethoxy)phosphorylmethoxy]phenyl]methyl]-2,2-dimethyl-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;4-[[(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-6,6-dioxo-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxol-5-yl]methyl]phenol;(3aS,4R,5R,7R,8R,8aS)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole;(3aR,4R,5R,7R,8R,8aR)-7-benzyl-2,2-dimethyl-5-[(4-methylphenyl)methyl]-4,8-bis(phenylmethoxy)-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole 6,6-dioxide;(3aS,4R,8R,8aS)-2,2-dimethyl-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol;(3aS,4R,5R,8R,8aS)-2,2-dimethyl-5-[(4-phenylmethoxyphenyl)methyl]-3a,4,5,7,8,8a-hexahydrothiepino[4,5-d][1,3]dioxole-4,8-diol is sourced from PubChem (CID 157403292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).