(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

C46H47N3O9 — CID 53321875

IUPAC(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
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIInChI=1S/C46H47N3O9/c50-39-23-21-33(22-24-39)25-40(45(51)52)49-26-38(47-48-49)31-57-46-44(56-30-37-19-11-4-12-20-37)43(55-29-36-17-9-3-10-18-36)42(54-28-35-15-7-2-8-16-35)41(58-46)32-53-27-34-13-5-1-6-14-34/h1-24,26,40-44,46,50H,25,27-32H2,(H,51,52)/t40-,41+,42-,43-,44+,46+/m0/s1
InChIKeySVDUEIPLOOODBA-LWQOTUEFSA-N
MW785.89 g/mol
LogP7.07
Rot. Bonds20

About (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

(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 (PubChem CID 53321875) has the molecular formula C46H47N3O9 and a molecular weight of 785.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID53321875
Molecular FormulaC46H47N3O9
Molecular Weight785.89 g/mol
Exact Mass785.33
IUPAC Name(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
SMILESO=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1
InChIInChI=1S/C46H47N3O9/c50-39-23-21-33(22-24-39)25-40(45(51)52)49-26-38(47-48-49)31-57-46-44(56-30-37-19-11-4-12-20-37)43(55-29-36-17-9-3-10-18-36)42(54-28-35-15-7-2-8-16-35)41(58-46)32-53-27-34-13-5-1-6-14-34/h1-24,26,40-44,46,50H,25,27-32H2,(H,51,52)/t40-,41+,42-,43-,44+,46+/m0/s1
InChIKeySVDUEIPLOOODBA-LWQOTUEFSA-N
XLogP7.07
TPSA143.62 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.89
LogP ≤ 57.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze (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 with MolForge

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Related Compounds

(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
(2S,3S,4S,5R,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 66864680
1-(2-phenylethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-phenylethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620620
(3-methoxyphenyl)methyl 2-[4-[[(2R,3R,4S,5R,6S)-6-[[1-[2-[(3-methoxyphenyl)methoxy]-2-oxoethyl]triazol-4-yl]methoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxymethyl]triazol-1-yl]acetate
CID 164617192
(2S,3R,4S,5S,6R)-2,3,4,5-tetrakis(phenylmethoxy)-6-[[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]oxane
CID 14018148
2,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)-3-[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 3665979
(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)-6-[(2R,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane
CID 56651177
4-[(3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyphenol
CID 134277169
1-(2-naphthalen-2-yloxyethyl)-4-[[(2S,3R,4S,5R,6R)-6-[[1-(2-naphthalen-2-yloxyethyl)triazol-4-yl]methoxymethyl]-3,4,5-tris(phenylmethoxy)oxan-2-yl]oxymethyl]triazole
CID 164620830
1,3-bis[[3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxy]propan-2-ol
CID 59819467
methyl 6-[[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxymethyl]pyridine-2-carboxylate
CID 102442996
(2R,3R,4S,5S,6R)-5-methoxy-2,3,4-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 165343769

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)[C@H](Cc1ccc(O)cc1)n1cc(CO[C@@H]2O[C@H](COCc3ccccc3)[C@H](OCc3ccccc3)[C@H](OCc3ccccc3)[C@H]2OCc2ccccc2)nn1.
What is the InChIKey of (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?
The InChIKey is SVDUEIPLOOODBA-LWQOTUEFSA-N. The full InChI is InChI=1S/C46H47N3O9/c50-39-23-21-33(22-24-39)25-40(45(51)52)49-26-38(47-48-49)31-57-46-44(56-30-37-19-11-4-12-20-37)43(55-29-36-17-9-3-10-18-36)42(54-28-35-15-7-2-8-16-35)41(58-46)32-53-27-34-13-5-1-6-14-34/h1-24,26,40-44,46,50H,25,27-32H2,(H,51,52)/t40-,41+,42-,43-,44+,46+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 785.89 g/mol, XLogP of 7.07, 20 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 53321875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).