(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

C36H43N3O9 — CID 90365527

IUPAC(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C36H43N3O9/c1-23-33(27-17-39(38-37-27)36-32(43)31(42)30(41)28(18-40)48-36)47-29(22-44-19-24-11-5-2-6-12-24)35(46-21-26-15-9-4-10-16-26)34(23)45-20-25-13-7-3-8-14-25/h2-17,23,28-36,40-43H,18-22H2,1H3/t23-,28-,29-,30-,31+,32+,33+,34-,35-,36+/m1/s1
InChIKeyVOMQQKIRIAIBJV-PACHBCMRSA-N
MW661.75 g/mol
LogP2.71
Rot. Bonds13

About (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (PubChem CID 90365527) has the molecular formula C36H43N3O9 and a molecular weight of 661.75 g/mol. Its IUPAC name is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.

Molecular Properties

Compound Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
PubChem CID90365527
Molecular FormulaC36H43N3O9
Molecular Weight661.75 g/mol
Exact Mass661.30
IUPAC Name(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
SMILESC[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C36H43N3O9/c1-23-33(27-17-39(38-37-27)36-32(43)31(42)30(41)28(18-40)48-36)47-29(22-44-19-24-11-5-2-6-12-24)35(46-21-26-15-9-4-10-16-26)34(23)45-20-25-13-7-3-8-14-25/h2-17,23,28-36,40-43H,18-22H2,1H3/t23-,28-,29-,30-,31+,32+,33+,34-,35-,36+/m1/s1
InChIKeyVOMQQKIRIAIBJV-PACHBCMRSA-N
XLogP2.71
TPSA157.78 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.75
LogP ≤ 52.71
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol with MolForge

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Related Compounds

(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(2-phenylmethoxyethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol
CID 167049054
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
(2S,3R,4R,5R,6R)-2-(2-hydroxypropan-2-yl)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 101203720
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-(4-phenyltriazol-1-yl)oxane-3,4,5-triol
CID 11565773
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-[4-(3-phenylpropyl)triazol-1-yl]oxane-3,4,5-triol
CID 138520938
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(3R,4S,5S,6R)-6-(hydroxymethyl)-3-[(2S,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxane-2,4,5-triol
CID 69266562
(2S,3S,4R,5R)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolane-2-carbaldehyde;(2S,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolane-2-carbaldehyde
CID 88606195
(2R,3S,4S,5R,6R)-2-(hydroxymethyl)-6-methoxy-4-phenylmethoxy-5-[(2R,3R,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxyoxan-3-ol
CID 101071806

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The IUPAC name of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol (CID 90365527) is (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol.
What is the SMILES notation for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The canonical SMILES for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is C[C@H]1[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](COCc2ccccc2)O[C@@H]1c1cn([C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
The InChIKey is VOMQQKIRIAIBJV-PACHBCMRSA-N. The full InChI is InChI=1S/C36H43N3O9/c1-23-33(27-17-39(38-37-27)36-32(43)31(42)30(41)28(18-40)48-36)47-29(22-44-19-24-11-5-2-6-12-24)35(46-21-26-15-9-4-10-16-26)34(23)45-20-25-13-7-3-8-14-25/h2-17,23,28-36,40-43H,18-22H2,1H3/t23-,28-,29-,30-,31+,32+,33+,34-,35-,36+/m1/s1.
What are the key properties of (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol?
(2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol has a molecular weight of 661.75 g/mol, XLogP of 2.71, 13 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5S,6S)-2-(hydroxymethyl)-6-[4-[(2S,3R,4R,5S,6R)-3-methyl-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]triazol-1-yl]oxane-3,4,5-triol is sourced from PubChem (CID 90365527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).