(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

C175H189F2NO43 — CID 159110694

IUPAC(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
SMILESCC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C#N)cc2)c2ccccc21.CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)cc2)c2ccccc21.COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OC(C)c3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc(OCC4OCc5ccccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H31NO7.C30H34O7.C29H31FO7.C29H32O8.C29H32O7.C28H29FO7/c1-17-23-4-2-3-5-24(23)26(37-17)16-36-22-10-6-18(7-11-22)12-21-13-19(8-9-20(21)14-31)30-29(35)28(34)27(33)25(15-32)38-30;1-17-7-10-20(30-29(34)28(33)27(32)25(15-31)37-30)14-21(17)13-19-8-11-22(12-9-19)35-16-26-24-6-4-3-5-23(24)18(2)36-26;1-16-21-4-2-3-5-22(21)25(36-16)15-35-20-9-6-17(7-10-20)12-19-13-18(8-11-23(19)30)29-28(34)27(33)26(32)24(14-31)37-29;1-34-23-11-8-18(29-28(33)27(32)26(31)24(14-30)37-29)13-20(23)12-17-6-9-21(10-7-17)35-16-25-22-5-3-2-4-19(22)15-36-25;1-17-6-9-19(29-28(33)27(32)26(31)24(14-30)36-29)13-21(17)12-18-7-10-22(11-8-18)34-16-25-23-5-3-2-4-20(23)15-35-25;29-22-10-7-17(28-27(33)26(32)25(31)23(13-30)36-28)12-19(22)11-16-5-8-20(9-6-16)34-15-24-21-4-2-1-3-18(21)14-35-24/h2-11,13,17,25-30,32-35H,12,15-16H2,1H3;3-12,14,18,25-34H,13,15-16H2,1-2H3;2-11,13,16,24-29,31-34H,12,14-15H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;1-10,12,23-28,30-33H,11,13-15H2/t17?,25-,26?,27-,28+,29-,30+;18?,25-,26?,27-,28+,29-,30+;16?,24-,25?,26-,27+,28-,29+;2*24-,25?,26-,27+,28-,29+;23-,24?,25-,26+,27-,28+/m111111/s1
InChIKeyKELIFXMODBAPMC-BGCNZAQVSA-N
MW3032.40 g/mol
LogP17.11
Rot. Bonds43

About (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

(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 (PubChem CID 159110694) has the molecular formula C175H189F2NO43 and a molecular weight of 3032.40 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID159110694
Molecular FormulaC175H189F2NO43
Molecular Weight3032.40 g/mol
Exact Mass3030.26
IUPAC Name(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
SMILESCC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C#N)cc2)c2ccccc21.CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)cc2)c2ccccc21.COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OC(C)c3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc(OCC4OCc5ccccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O
InChIInChI=1S/C30H31NO7.C30H34O7.C29H31FO7.C29H32O8.C29H32O7.C28H29FO7/c1-17-23-4-2-3-5-24(23)26(37-17)16-36-22-10-6-18(7-11-22)12-21-13-19(8-9-20(21)14-31)30-29(35)28(34)27(33)25(15-32)38-30;1-17-7-10-20(30-29(34)28(33)27(32)25(15-31)37-30)14-21(17)13-19-8-11-22(12-9-19)35-16-26-24-6-4-3-5-23(24)18(2)36-26;1-16-21-4-2-3-5-22(21)25(36-16)15-35-20-9-6-17(7-10-20)12-19-13-18(8-11-23(19)30)29-28(34)27(33)26(32)24(14-31)37-29;1-34-23-11-8-18(29-28(33)27(32)26(31)24(14-30)37-29)13-20(23)12-17-6-9-21(10-7-17)35-16-25-22-5-3-2-4-19(22)15-36-25;1-17-6-9-19(29-28(33)27(32)26(31)24(14-30)36-29)13-21(17)12-18-7-10-22(11-8-18)34-16-25-23-5-3-2-4-20(23)15-35-25;29-22-10-7-17(28-27(33)26(32)25(31)23(13-30)36-28)12-19(22)11-16-5-8-20(9-6-16)34-15-24-21-4-2-1-3-18(21)14-35-24/h2-11,13,17,25-30,32-35H,12,15-16H2,1H3;3-12,14,18,25-34H,13,15-16H2,1-2H3;2-11,13,16,24-29,31-34H,12,14-15H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;1-10,12,23-28,30-33H,11,13-15H2/t17?,25-,26?,27-,28+,29-,30+;18?,25-,26?,27-,28+,29-,30+;16?,24-,25?,26-,27+,28-,29+;2*24-,25?,26-,27+,28-,29+;23-,24?,25-,26+,27-,28+/m111111/s1
InChIKeyKELIFXMODBAPMC-BGCNZAQVSA-N
XLogP17.11
TPSA684.68 Ų
H-Bond Donors24
H-Bond Acceptors44
Rotatable Bonds43
Heavy Atoms221
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003032.40
LogP ≤ 517.11
H-Bond Donors ≤ 524
H-Bond Acceptors ≤ 1044

Analyze (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 with MolForge

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Related Compounds

(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
(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-[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
(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,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-benzyl-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24771636
2-[(4-propan-2-yloxyphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 59346346
2-[[4-(2-methylcyclopropyl)phenyl]methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 154984573
2-[[4-(hydroxymethyl)phenyl]methyl]-4-[(2S,3R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 143574228
2-[(4-cyclopropylphenyl)methyl]-4-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24862817
(3R,4R,5S,6R)-2-[3-[[4-[[4,4-bis(fluoromethyl)cyclohexyl]methoxy]phenyl]methyl]-4-fluorophenyl]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66583045
2-[[4-(2-hydroxypropan-2-yl)phenyl]methyl]-4-[(2S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]benzonitrile
CID 24867204

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3C#N)cc2)c2ccccc21.CC1OC(COc2ccc(Cc3cc([C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)ccc3F)cc2)c2ccccc21.COc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OC(C)c3ccccc32)cc1.Cc1ccc([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)cc1Cc1ccc(OCC2OCc3ccccc32)cc1.OC[C@H]1O[C@@H](c2ccc(F)c(Cc3ccc(OCC4OCc5ccccc54)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O.
What is the InChIKey of (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?
The InChIKey is KELIFXMODBAPMC-BGCNZAQVSA-N. The full InChI is InChI=1S/C30H31NO7.C30H34O7.C29H31FO7.C29H32O8.C29H32O7.C28H29FO7/c1-17-23-4-2-3-5-24(23)26(37-17)16-36-22-10-6-18(7-11-22)12-21-13-19(8-9-20(21)14-31)30-29(35)28(34)27(33)25(15-32)38-30;1-17-7-10-20(30-29(34)28(33)27(32)25(15-31)37-30)14-21(17)13-19-8-11-22(12-9-19)35-16-26-24-6-4-3-5-23(24)18(2)36-26;1-16-21-4-2-3-5-22(21)25(36-16)15-35-20-9-6-17(7-10-20)12-19-13-18(8-11-23(19)30)29-28(34)27(33)26(32)24(14-31)37-29;1-34-23-11-8-18(29-28(33)27(32)26(31)24(14-30)37-29)13-20(23)12-17-6-9-21(10-7-17)35-16-25-22-5-3-2-4-19(22)15-36-25;1-17-6-9-19(29-28(33)27(32)26(31)24(14-30)36-29)13-21(17)12-18-7-10-22(11-8-18)34-16-25-23-5-3-2-4-20(23)15-35-25;29-22-10-7-17(28-27(33)26(32)25(31)23(13-30)36-28)12-19(22)11-16-5-8-20(9-6-16)34-15-24-21-4-2-1-3-18(21)14-35-24/h2-11,13,17,25-30,32-35H,12,15-16H2,1H3;3-12,14,18,25-34H,13,15-16H2,1-2H3;2-11,13,16,24-29,31-34H,12,14-15H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;2-11,13,24-33H,12,14-16H2,1H3;1-10,12,23-28,30-33H,11,13-15H2/t17?,25-,26?,27-,28+,29-,30+;18?,25-,26?,27-,28+,29-,30+;16?,24-,25?,26-,27+,28-,29+;2*24-,25?,26-,27+,28-,29+;23-,24?,25-,26+,27-,28+/m111111/s1.
What are the key properties of (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?
(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 has a molecular weight of 3032.40 g/mol, XLogP of 17.11, 43 rotatable bonds, 24 hydrogen bond donors, and 44 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 159110694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).