(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

C31H36N6O12 — CID 53392353

IUPAC(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H]1O
InChIInChI=1S/C31H36N6O12/c1-46-31-26(41)28(48-16-20-13-37(35-33-20)24(30(44)45)11-18-4-8-22(40)9-5-18)27(25(14-38)49-31)47-15-19-12-36(34-32-19)23(29(42)43)10-17-2-6-21(39)7-3-17/h2-9,12-13,23-28,31,38-41H,10-11,14-16H2,1H3,(H,42,43)(H,44,45)/t23-,24-,25+,26+,27+,28+,31-/m0/s1
InChIKeyQSTJPKOKWAOGKZ-DMMLHGQSSA-N
MW684.66 g/mol
LogP0.21
Rot. Bonds16

About (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 53392353) has the molecular formula C31H36N6O12 and a molecular weight of 684.66 g/mol. Its IUPAC name is (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID53392353
Molecular FormulaC31H36N6O12
Molecular Weight684.66 g/mol
Exact Mass684.24
IUPAC Name(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid
SMILESCO[C@H]1O[C@H](CO)[C@@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H]1O
InChIInChI=1S/C31H36N6O12/c1-46-31-26(41)28(48-16-20-13-37(35-33-20)24(30(44)45)11-18-4-8-22(40)9-5-18)27(25(14-38)49-31)47-15-19-12-36(34-32-19)23(29(42)43)10-17-2-6-21(39)7-3-17/h2-9,12-13,23-28,31,38-41H,10-11,14-16H2,1H3,(H,42,43)(H,44,45)/t23-,24-,25+,26+,27+,28+,31-/m0/s1
InChIKeyQSTJPKOKWAOGKZ-DMMLHGQSSA-N
XLogP0.21
TPSA253.86 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500684.66
LogP ≤ 50.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid with MolForge

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-2-[4-[[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]propanoic acid
CID 53321875
(2S,3R,4R,5R)-5-(hydroxymethyl)-2-methoxy-4-phenylmethoxyoxolan-3-ol
CID 10800923
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
(2R,3R,4S,5R,6S)-2-(hydroxymethyl)-6-methoxy-4,5-bis[[1-(4-nitrophenyl)triazol-4-yl]methoxy]oxan-3-ol
CID 53390628
(2R,3S,4R,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxyoxane-3,5-diol
CID 10379133
(2R,5S,6R)-2-[[1-[4-(aminomethyl)phenyl]triazol-4-yl]methoxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 153319118
[(2R,3R,4R)-5-methoxy-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 101100529
(2R,3S,4S,5R)-2-(hydroxymethyl)-6-methoxy-4,5-bis(phenylmethoxy)oxan-3-ol
CID 102185522
(2R,3R,4R,5S,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 54407177
(3R,4R,5R,6R)-6-(hydroxymethyl)-2,4,5-trimethoxyoxan-3-ol
CID 11608251
[(2R,3R,4R,5R,6R)-6-methoxy-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 23245862
benzyl N-[(2R)-1-[[(2S,3S,4R,5R,6S)-3,5-dihydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamate
CID 92959220

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid (CID 53392353) is (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is CO[C@H]1O[C@H](CO)[C@@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H](OCc2cn([C@@H](Cc3ccc(O)cc3)C(=O)O)nn2)[C@H]1O.
What is the InChIKey of (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is QSTJPKOKWAOGKZ-DMMLHGQSSA-N. The full InChI is InChI=1S/C31H36N6O12/c1-46-31-26(41)28(48-16-20-13-37(35-33-20)24(30(44)45)11-18-4-8-22(40)9-5-18)27(25(14-38)49-31)47-15-19-12-36(34-32-19)23(29(42)43)10-17-2-6-21(39)7-3-17/h2-9,12-13,23-28,31,38-41H,10-11,14-16H2,1H3,(H,42,43)(H,44,45)/t23-,24-,25+,26+,27+,28+,31-/m0/s1.
What are the key properties of (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid?
(2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 684.66 g/mol, XLogP of 0.21, 16 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-[[(2R,3R,4R,5R,6S)-4-[[1-[(1S)-1-carboxy-2-(4-hydroxyphenyl)ethyl]triazol-4-yl]methoxy]-5-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-3-yl]oxymethyl]triazol-1-yl]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 53392353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).