[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate

C21H26N4O6 — CID 155214476

IUPAC[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
SMILESCC(=O)NC1C(C)OC(Cn2cc(-c3ccccc3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26N4O6/c1-12-19(22-13(2)26)21(31-15(4)28)20(30-14(3)27)18(29-12)11-25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,12,18-21H,11H2,1-4H3,(H,22,26)
InChIKeyZQKIICNRWBPNFG-UHFFFAOYSA-N
MW430.46 g/mol
LogP1.10
Rot. Bonds6

About [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate

[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate (PubChem CID 155214476) has the molecular formula C21H26N4O6 and a molecular weight of 430.46 g/mol. Its IUPAC name is [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate.

Molecular Properties

Compound Name[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
PubChem CID155214476
Molecular FormulaC21H26N4O6
Molecular Weight430.46 g/mol
Exact Mass430.19
IUPAC Name[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
SMILESCC(=O)NC1C(C)OC(Cn2cc(-c3ccccc3)nn2)C(OC(C)=O)C1OC(C)=O
InChIInChI=1S/C21H26N4O6/c1-12-19(22-13(2)26)21(31-15(4)28)20(30-14(3)27)18(29-12)11-25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,12,18-21H,11H2,1-4H3,(H,22,26)
InChIKeyZQKIICNRWBPNFG-UHFFFAOYSA-N
XLogP1.10
TPSA121.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.46
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

[(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate
CID 163650351
N-[2,4,5-trimethyl-6-[[4-(1,3-oxazol-2-yl)triazol-1-yl]methyl]oxan-3-yl]acetamide
CID 129148719
[(3S,4S)-5-acetamido-4-acetyloxy-2-ethyl-6-methyloxan-3-yl] acetate
CID 129087954
N-[(3R,4R,5R,6R)-4,5-dihydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-2-[(2-methylpropan-2-yl)oxy]oxan-3-yl]acetamide
CID 163797231
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[4-(4-phenylphenyl)triazol-1-yl]oxolan-2-yl]methyl acetate
CID 71623852
[(2S,3S,4S,5S,6R)-5-acetamido-3,4-diacetyloxy-6-[(4-ethyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 98450438
N-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-(4-phenyltriazol-1-yl)oxan-3-yl]acetamide
CID 53348501
[(2R,3R,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-[(5-phenyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]oxan-2-yl]methyl acetate
CID 124895642
[(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,3S,4R,5R,6R)-4,5-diacetyloxy-6-[[4-(azidomethyl)triazol-1-yl]methyl]-2-[(E)-2-oxo-4-phenylbut-3-enyl]oxan-3-yl] acetate
CID 102487964
benzyl 8-[3-acetamido-4-hydroxy-6-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]-5-methyloxan-2-yl]oxyoctanoate
CID 158382427
[(2S,3S,4S,5R,6S)-5-acetamido-3,4-diacetyloxy-6-(5-phenyl-2-sulfanylidene-1,3,4-oxadiazol-3-yl)oxan-2-yl]methyl acetate
CID 98316410

Frequently Asked Questions

What is the IUPAC name of [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate?
The IUPAC name of [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate (CID 155214476) is [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate.
What is the SMILES notation for [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate?
The canonical SMILES for [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate is CC(=O)NC1C(C)OC(Cn2cc(-c3ccccc3)nn2)C(OC(C)=O)C1OC(C)=O.
What is the InChIKey of [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate?
The InChIKey is ZQKIICNRWBPNFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O6/c1-12-19(22-13(2)26)21(31-15(4)28)20(30-14(3)27)18(29-12)11-25-10-17(23-24-25)16-8-6-5-7-9-16/h5-10,12,18-21H,11H2,1-4H3,(H,22,26).
What are the key properties of [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate?
[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate has a molecular weight of 430.46 g/mol, XLogP of 1.10, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate is sourced from PubChem (CID 155214476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).