[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate

C28H47N3O8 — CID 11541291

IUPAC[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate
SMILESCCCCCCCCc1cn(CCCCCCO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C28H47N3O8/c1-6-7-8-9-10-13-16-24-19-31(30-29-24)17-14-11-12-15-18-35-28-27(39-23(5)34)26(38-22(4)33)25(20(2)36-28)37-21(3)32/h19-20,25-28H,6-18H2,1-5H3/t20-,25-,26+,27+,28+/m0/s1
InChIKeyCUCQECMXSDCBHX-MAOLKGKKSA-N
MW553.70 g/mol
LogP4.30
Rot. Bonds18

About [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate

[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate (PubChem CID 11541291) has the molecular formula C28H47N3O8 and a molecular weight of 553.70 g/mol. Its IUPAC name is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate
PubChem CID11541291
Molecular FormulaC28H47N3O8
Molecular Weight553.70 g/mol
Exact Mass553.34
IUPAC Name[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate
SMILESCCCCCCCCc1cn(CCCCCCO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1
InChIInChI=1S/C28H47N3O8/c1-6-7-8-9-10-13-16-24-19-31(30-29-24)17-14-11-12-15-18-35-28-27(39-23(5)34)26(38-22(4)33)25(20(2)36-28)37-21(3)32/h19-20,25-28H,6-18H2,1-5H3/t20-,25-,26+,27+,28+/m0/s1
InChIKeyCUCQECMXSDCBHX-MAOLKGKKSA-N
XLogP4.30
TPSA128.07 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.70
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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

1,4-dioctyltriazole
CID 22628762
4-heptyl-1-octyltriazole
CID 146568784
[(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
[(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,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
4-(1-heptyltriazol-4-yl)butan-1-amine
CID 104539279
4-(1-hexyltriazol-4-yl)butan-1-amine
CID 104539137
4-(1-nonyltriazol-4-yl)butan-1-amine
CID 104539136
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
[(2S,3R,4S,5R,6S)-6-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5S,6S)-5-acetyloxy-2-[(2S,3R,4S,5R,6R)-6-dodecoxy-4,5-dihydroxy-2-methyloxan-3-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-3-hydroxy-6-methyloxan-4-yl]oxy-4,5-dihydroxy-2-methyloxan-3-yl] acetate
CID 56594815
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(4-hexyltriazol-1-yl)oxolan-2-yl]methyl acetate
CID 175676775
[(2R,3S,4S,5R,6R)-3,4,5-triacetyloxy-6-decoxyoxan-2-yl]methyl acetate
CID 11060024

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate?
The IUPAC name of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate (CID 11541291) is [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate.
What is the SMILES notation for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate?
The canonical SMILES for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate is CCCCCCCCc1cn(CCCCCCO[C@@H]2O[C@@H](C)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)nn1.
What is the InChIKey of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate?
The InChIKey is CUCQECMXSDCBHX-MAOLKGKKSA-N. The full InChI is InChI=1S/C28H47N3O8/c1-6-7-8-9-10-13-16-24-19-31(30-29-24)17-14-11-12-15-18-35-28-27(39-23(5)34)26(38-22(4)33)25(20(2)36-28)37-21(3)32/h19-20,25-28H,6-18H2,1-5H3/t20-,25-,26+,27+,28+/m0/s1.
What are the key properties of [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate?
[(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate has a molecular weight of 553.70 g/mol, XLogP of 4.30, 18 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R,5R,6R)-4,5-diacetyloxy-2-methyl-6-[6-(4-octyltriazol-1-yl)hexoxy]oxan-3-yl] acetate is sourced from PubChem (CID 11541291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).