(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol

C174H186Cl4F2O42 — CID 157448341

IUPAC(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3cccc(C)c32)cc1.Cc1ccc2c(c1)C(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)OC2.Cc1ccc2c(c1)CO[C@@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.Cc1ccc2c(c1)CO[C@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H34O7.2C29H31ClO7.2C28H28ClFO7/c1-17-3-7-21-15-36-26(24(21)11-17)16-35-23-9-5-19(6-10-23)12-22-13-20(8-4-18(22)2)30-29(34)28(33)27(32)25(14-31)37-30;1-17-6-9-20(30-29(34)28(33)27(32)24(14-31)37-30)13-22(17)12-19-7-10-23(11-8-19)35-16-25-26-18(2)4-3-5-21(26)15-36-25;2*1-16-2-8-22-20(10-16)14-36-25(22)15-35-21-6-3-17(4-7-21)11-19-12-18(5-9-23(19)30)29-28(34)27(33)26(32)24(13-31)37-29;2*29-22-8-3-16(28-27(34)26(33)25(32)23(12-31)37-28)10-17(22)9-15-1-5-20(6-2-15)35-14-24-21-7-4-19(30)11-18(21)13-36-24/h3-11,13,25-34H,12,14-16H2,1-2H3;3-11,13,24-25,27-34H,12,14-16H2,1-2H3;2*2-10,12,24-29,31-34H,11,13-15H2,1H3;2*1-8,10-11,23-28,31-34H,9,12-14H2/t25-,26?,27-,28+,29-,30+;24-,25?,27-,28+,29-,30+;24-,25+,26-,27+,28-,29+;24-,25-,26-,27+,28-,29+;23-,24+,25-,26+,27-,28+;23-,24-,25-,26+,27-,28+/m111111/s1
InChIKeyBSMMPGOEIABJSY-OOBLVZLRSA-N
MW3129.17 g/mol
LogP19.40
Rot. Bonds42

About (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol (PubChem CID 157448341) has the molecular formula C174H186Cl4F2O42 and a molecular weight of 3129.17 g/mol. Its IUPAC name is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
PubChem CID157448341
Molecular FormulaC174H186Cl4F2O42
Molecular Weight3129.17 g/mol
Exact Mass3125.11
IUPAC Name(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol
SMILESCc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3cccc(C)c32)cc1.Cc1ccc2c(c1)C(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)OC2.Cc1ccc2c(c1)CO[C@@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.Cc1ccc2c(c1)CO[C@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/2C30H34O7.2C29H31ClO7.2C28H28ClFO7/c1-17-3-7-21-15-36-26(24(21)11-17)16-35-23-9-5-19(6-10-23)12-22-13-20(8-4-18(22)2)30-29(34)28(33)27(32)25(14-31)37-30;1-17-6-9-20(30-29(34)28(33)27(32)24(14-31)37-30)13-22(17)12-19-7-10-23(11-8-19)35-16-25-26-18(2)4-3-5-21(26)15-36-25;2*1-16-2-8-22-20(10-16)14-36-25(22)15-35-21-6-3-17(4-7-21)11-19-12-18(5-9-23(19)30)29-28(34)27(33)26(32)24(13-31)37-29;2*29-22-8-3-16(28-27(34)26(33)25(32)23(12-31)37-28)10-17(22)9-15-1-5-20(6-2-15)35-14-24-21-7-4-19(30)11-18(21)13-36-24/h3-11,13,25-34H,12,14-16H2,1-2H3;3-11,13,24-25,27-34H,12,14-16H2,1-2H3;2*2-10,12,24-29,31-34H,11,13-15H2,1H3;2*1-8,10-11,23-28,31-34H,9,12-14H2/t25-,26?,27-,28+,29-,30+;24-,25?,27-,28+,29-,30+;24-,25+,26-,27+,28-,29+;24-,25-,26-,27+,28-,29+;23-,24+,25-,26+,27-,28+;23-,24-,25-,26+,27-,28+/m111111/s1
InChIKeyBSMMPGOEIABJSY-OOBLVZLRSA-N
XLogP19.40
TPSA651.66 Ų
H-Bond Donors24
H-Bond Acceptors42
Rotatable Bonds42
Heavy Atoms222
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003129.17
LogP ≤ 519.40
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1042

Analyze (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(5-fluoro-3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461905
(2S,3R,4R,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126607170
2-[4-chloro-3-[[4-[(5-fluoro-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxan-4-ol
CID 126607159
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[2-(4-fluorophenoxy)ethoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 86581271
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549104
(2S,3R,4R,5S,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methoxyphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-(1,3-dihydro-2-benzofuran-1-ylmethoxy)phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-fluoro-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;2-[[4-[(3-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 159110694
(3R,5S)-2-[4-chloro-3-[(4-fluorophenyl)methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 174314453
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[(2R)-2-hydroxybutoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 46927485
(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 118461955
(2S,3R,4R,5S,6R)-2-[3-[[4-[(4-fluoro-2,3-dihydro-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 126549150
2-[4-chloro-3-[[4-(4-fluorophenyl)phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 123441253
(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,4-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,5-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[3-[[4-[(2,6-dimethyl-3H-1-benzofuran-2-yl)methoxy]phenyl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 158685665

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The IUPAC name of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol (CID 157448341) is (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol.
What is the SMILES notation for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The canonical SMILES for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol is Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3cccc(C)c32)cc1.Cc1ccc2c(c1)C(COc1ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C)cc1)OC2.Cc1ccc2c(c1)CO[C@@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.Cc1ccc2c(c1)CO[C@H]2COc1ccc(Cc2cc([C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)ccc2Cl)cc1.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.OC[C@H]1O[C@@H](c2ccc(Cl)c(Cc3ccc(OC[C@H]4OCc5cc(F)ccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
The InChIKey is BSMMPGOEIABJSY-OOBLVZLRSA-N. The full InChI is InChI=1S/2C30H34O7.2C29H31ClO7.2C28H28ClFO7/c1-17-3-7-21-15-36-26(24(21)11-17)16-35-23-9-5-19(6-10-23)12-22-13-20(8-4-18(22)2)30-29(34)28(33)27(32)25(14-31)37-30;1-17-6-9-20(30-29(34)28(33)27(32)24(14-31)37-30)13-22(17)12-19-7-10-23(11-8-19)35-16-25-26-18(2)4-3-5-21(26)15-36-25;2*1-16-2-8-22-20(10-16)14-36-25(22)15-35-21-6-3-17(4-7-21)11-19-12-18(5-9-23(19)30)29-28(34)27(33)26(32)24(13-31)37-29;2*29-22-8-3-16(28-27(34)26(33)25(32)23(12-31)37-28)10-17(22)9-15-1-5-20(6-2-15)35-14-24-21-7-4-19(30)11-18(21)13-36-24/h3-11,13,25-34H,12,14-16H2,1-2H3;3-11,13,24-25,27-34H,12,14-16H2,1-2H3;2*2-10,12,24-29,31-34H,11,13-15H2,1H3;2*1-8,10-11,23-28,31-34H,9,12-14H2/t25-,26?,27-,28+,29-,30+;24-,25?,27-,28+,29-,30+;24-,25+,26-,27+,28-,29+;24-,25-,26-,27+,28-,29+;23-,24+,25-,26+,27-,28+;23-,24-,25-,26+,27-,28+/m111111/s1.
What are the key properties of (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol?
(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol has a molecular weight of 3129.17 g/mol, XLogP of 19.40, 42 rotatable bonds, 24 hydrogen bond donors, and 42 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-fluoro-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1S)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2S,3R,4R,5S,6R)-2-[4-chloro-3-[[4-[[(1R)-5-methyl-1,3-dihydro-2-benzofuran-1-yl]methoxy]phenyl]methyl]phenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(6-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol;(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[4-methyl-3-[[4-[(7-methyl-1,3-dihydro-2-benzofuran-1-yl)methoxy]phenyl]methyl]phenyl]oxane-3,4,5-triol is sourced from PubChem (CID 157448341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).