[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate

C33H43N3O19 — CID 102501475

IUPAC[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cn(C[C@H]2O[C@@](COC(C)=O)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1
InChIInChI=1S/C33H43N3O19/c1-15(2)31(44)46-12-23-10-36(35-34-23)11-24-27(49-19(6)40)30(52-22(9)43)33(54-24,14-47-17(4)38)55-32-29(51-21(8)42)28(50-20(7)41)26(48-18(5)39)25(53-32)13-45-16(3)37/h10,24-30,32H,1,11-14H2,2-9H3/t24-,25-,26-,27-,28+,29-,30+,32-,33+/m1/s1
InChIKeyAPAYAVWBYUNUME-DABQHVRZSA-N
MW785.71 g/mol
LogP-0.48
Rot. Bonds16

About [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate

[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate (PubChem CID 102501475) has the molecular formula C33H43N3O19 and a molecular weight of 785.71 g/mol. Its IUPAC name is [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate.

Molecular Properties

Compound Name[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate
PubChem CID102501475
Molecular FormulaC33H43N3O19
Molecular Weight785.71 g/mol
Exact Mass785.25
IUPAC Name[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate
SMILESC=C(C)C(=O)OCc1cn(C[C@H]2O[C@@](COC(C)=O)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1
InChIInChI=1S/C33H43N3O19/c1-15(2)31(44)46-12-23-10-36(35-34-23)11-24-27(49-19(6)40)30(52-22(9)43)33(54-24,14-47-17(4)38)55-32-29(51-21(8)42)28(50-20(7)41)26(48-18(5)39)25(53-32)13-45-16(3)37/h10,24-30,32H,1,11-14H2,2-9H3/t24-,25-,26-,27-,28+,29-,30+,32-,33+/m1/s1
InChIKeyAPAYAVWBYUNUME-DABQHVRZSA-N
XLogP-0.48
TPSA268.80 Ų
H-Bond Donors
H-Bond Acceptors22
Rotatable Bonds16
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.71
LogP ≤ 5-0.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate?
The IUPAC name of [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate (CID 102501475) is [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate.
What is the SMILES notation for [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate?
The canonical SMILES for [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate is C=C(C)C(=O)OCc1cn(C[C@H]2O[C@@](COC(C)=O)(O[C@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]3OC(C)=O)[C@@H](OC(C)=O)[C@@H]2OC(C)=O)nn1.
What is the InChIKey of [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate?
The InChIKey is APAYAVWBYUNUME-DABQHVRZSA-N. The full InChI is InChI=1S/C33H43N3O19/c1-15(2)31(44)46-12-23-10-36(35-34-23)11-24-27(49-19(6)40)30(52-22(9)43)33(54-24,14-47-17(4)38)55-32-29(51-21(8)42)28(50-20(7)41)26(48-18(5)39)25(53-32)13-45-16(3)37/h10,24-30,32H,1,11-14H2,2-9H3/t24-,25-,26-,27-,28+,29-,30+,32-,33+/m1/s1.
What are the key properties of [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate?
[1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate has a molecular weight of 785.71 g/mol, XLogP of -0.48, 16 rotatable bonds, 0 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2R,3R,4S,5S)-3,4-diacetyloxy-5-(acetyloxymethyl)-5-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methyl 2-methylprop-2-enoate is sourced from PubChem (CID 102501475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).