[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate

C30H34N8O9 — CID 102277496

IUPAC[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCn2cc(-c3ccccn3)nn2)O[C@H](COCCn2cc(-c3ccccn3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C30H34N8O9/c1-19(39)44-27-26(18-42-14-12-37-16-24(33-35-37)22-8-4-6-10-31-22)47-30(29(46-21(3)41)28(27)45-20(2)40)43-15-13-38-17-25(34-36-38)23-9-5-7-11-32-23/h4-11,16-17,26-30H,12-15,18H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyXWSKXBIDOGTATP-CMPUJJQDSA-N
MW650.65 g/mol
LogP1.25
Rot. Bonds14

About [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate

[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate (PubChem CID 102277496) has the molecular formula C30H34N8O9 and a molecular weight of 650.65 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
PubChem CID102277496
Molecular FormulaC30H34N8O9
Molecular Weight650.65 g/mol
Exact Mass650.24
IUPAC Name[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCn2cc(-c3ccccn3)nn2)O[C@H](COCCn2cc(-c3ccccn3)nn2)[C@H]1OC(C)=O
InChIInChI=1S/C30H34N8O9/c1-19(39)44-27-26(18-42-14-12-37-16-24(33-35-37)22-8-4-6-10-31-22)47-30(29(46-21(3)41)28(27)45-20(2)40)43-15-13-38-17-25(34-36-38)23-9-5-7-11-32-23/h4-11,16-17,26-30H,12-15,18H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1
InChIKeyXWSKXBIDOGTATP-CMPUJJQDSA-N
XLogP1.25
TPSA193.79 Ų
H-Bond Donors
H-Bond Acceptors17
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.65
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 101251823
[(2R,3R,4S,5S,6S)-3,4-diacetyloxy-5-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,5-diacetyloxy-6-(acetyloxymethyl)-4-[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxyoxan-2-yl]oxy-6-[8-(4-phenyltriazol-1-yl)octoxy]oxan-2-yl]methyl acetate
CID 45103908
(2R,3R,4S,5R)-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]oxane-3,4,5-triol
CID 102277498
[(2R,3R,4S,5S,6S)-3,4,5-triacetyloxy-6-[2-[4-[[2-[(2-bromoacetyl)amino]-3-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]-2-[[1-[2-[(2S,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl]triazol-4-yl]methoxymethyl]propoxy]methyl]triazol-1-yl]ethoxy]oxan-2-yl]methyl acetate
CID 51031702
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[1-[10-[[26,27,28-tris[10-[4-[[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]decoxy]-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaenyl]oxy]decyl]triazol-4-yl]methoxy]oxan-2-yl]methyl acetate
CID 71763171
7-(4-pyridin-2-yltriazol-1-yl)heptan-2-one
CID 167561665
2-[(2R,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyethyl 1-phenylimidazole-4-carboxylate
CID 102078215
[(2R,3S,4S,5R,6S)-4,5,6-triacetyloxy-2-(trityloxymethyl)oxan-3-yl] acetate
CID 12897868
[(2R,3R,4S,5S,6S)-4,5-diacetyloxy-6-(2-azidoethoxy)-2-(trityloxymethyl)oxan-3-yl] acetate
CID 90023115
[(2R,3R,4S,5S,6S)-2-(azidomethyl)-6-[[1-[[(2R,3R,4S,5S,6S)-6-[[1-[2-[2-[4-[[(2S,3S,4S,5R,6R)-6-[[4-[[(2S,3S,4S,5R,6R)-6-(azidomethyl)-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]methyl]-3,4,5-tribenzoyloxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]ethyl]triazol-4-yl]methoxy]-3,4,5-tribenzoyloxyoxan-2-yl]methyl]triazol-4-yl]methoxy]-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 175628183
CID 175628066
CID 175628066
[(3R,4S,6R)-4,5-diacetyloxy-6-[(Z)-4-[[1-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]but-2-enoxy]-2-methyloxan-3-yl] acetate
CID 155602449

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate?
The IUPAC name of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate (CID 102277496) is [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate?
The canonical SMILES for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OCCn2cc(-c3ccccn3)nn2)O[C@H](COCCn2cc(-c3ccccn3)nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate?
The InChIKey is XWSKXBIDOGTATP-CMPUJJQDSA-N. The full InChI is InChI=1S/C30H34N8O9/c1-19(39)44-27-26(18-42-14-12-37-16-24(33-35-37)22-8-4-6-10-31-22)47-30(29(46-21(3)41)28(27)45-20(2)40)43-15-13-38-17-25(34-36-38)23-9-5-7-11-32-23/h4-11,16-17,26-30H,12-15,18H2,1-3H3/t26-,27-,28+,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate?
[(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate has a molecular weight of 650.65 g/mol, XLogP of 1.25, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R,6R)-4,5-diacetyloxy-6-[2-(4-pyridin-2-yltriazol-1-yl)ethoxy]-2-[2-(4-pyridin-2-yltriazol-1-yl)ethoxymethyl]oxan-3-yl] acetate is sourced from PubChem (CID 102277496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).