3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate

C15H23N3O7 — CID 102591989

IUPAC3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCn1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C15H23N3O7/c1-2-12(20)24-5-3-4-18-7-9(16-17-18)6-10-13(21)15(23)14(22)11(8-19)25-10/h2,7,10-11,13-15,19,21-23H,1,3-6,8H2/t10-,11+,13+,14+,15+/m0/s1
InChIKeyQSDQQUFWVJDYCJ-PWRGDLIESA-N
MW357.36 g/mol
LogP-2.22
Rot. Bonds8

About 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate

3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate (PubChem CID 102591989) has the molecular formula C15H23N3O7 and a molecular weight of 357.36 g/mol. Its IUPAC name is 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate.

Molecular Properties

Compound Name3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate
PubChem CID102591989
Molecular FormulaC15H23N3O7
Molecular Weight357.36 g/mol
Exact Mass357.15
IUPAC Name3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate
SMILESC=CC(=O)OCCCn1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1
InChIInChI=1S/C15H23N3O7/c1-2-12(20)24-5-3-4-18-7-9(16-17-18)6-10-13(21)15(23)14(22)11(8-19)25-10/h2,7,10-11,13-15,19,21-23H,1,3-6,8H2/t10-,11+,13+,14+,15+/m0/s1
InChIKeyQSDQQUFWVJDYCJ-PWRGDLIESA-N
XLogP-2.22
TPSA147.16 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.36
LogP ≤ 5-2.22
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

(2R,3S,4R,5R,6S)-2-(hydroxymethyl)-6-[[1-[(4-nitrophenyl)methyl]triazol-4-yl]methyl]oxane-3,4,5-triol
CID 57395103
(2R,3S,4R,5R,6R)-5-amino-2-(hydroxymethyl)-6-[(1-tetradecyltriazol-4-yl)methoxy]oxane-3,4-diol
CID 53466618
[(2R,3R,4S,5R,6S)-6-methoxy-3,4,5-tris[9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoyloxy]oxan-2-yl]methyl 9-[4-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]nonanoate
CID 102393082
2-(hydroxymethyl)-6-methoxy-4,5-bis[(1-octyltriazol-4-yl)methoxy]oxan-3-ol
CID 71588093
2-[4-(propan-2-yloxymethyl)triazol-1-yl]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-3H-pyrrol-5-yl]ethanone
CID 118261150
N-[(2S,3R,4R,5S,6R)-2-[2-[4-[[(2S,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]acetamide
CID 71467188
1-N,3-N,5-N-tris[3-[4-[[[(E)-3-phenyl-4-[(2S,3R,4R,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]but-2-enoyl]amino]methyl]triazol-1-yl]propyl]benzene-1,3,5-tricarboxamide
CID 53382017
1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazole-4-carbaldehyde
CID 163485190
(2S,3S,4S,5S,6R)-2-[(2R,3S,4S,5S,6R)-2-[2-[4-[[(2R,3S,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxymethyl]triazol-1-yl]ethoxy]-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
CID 59053329
2-[[1-[2-[2-[2-[[1-(cyclobutylmethyl)triazol-4-yl]methoxy]ethoxy]ethoxy]ethyl]triazol-4-yl]methoxy]-1-[2-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]-1,3-thiazol-5-yl]ethanone
CID 118261171
3,5-bis[[1-[2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxymethyl]oxan-2-yl]oxyethyl]triazol-4-yl]methoxy]benzoic acid
CID 126705392
methane;(3,4,5,6-tetrahydroxyoxan-2-yl)methyl prop-2-enoate
CID 161366700

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate?
The IUPAC name of 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate (CID 102591989) is 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate.
What is the SMILES notation for 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate?
The canonical SMILES for 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate is C=CC(=O)OCCCn1cc(C[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@@H]2O)nn1.
What is the InChIKey of 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate?
The InChIKey is QSDQQUFWVJDYCJ-PWRGDLIESA-N. The full InChI is InChI=1S/C15H23N3O7/c1-2-12(20)24-5-3-4-18-7-9(16-17-18)6-10-13(21)15(23)14(22)11(8-19)25-10/h2,7,10-11,13-15,19,21-23H,1,3-6,8H2/t10-,11+,13+,14+,15+/m0/s1.
What are the key properties of 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate?
3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate has a molecular weight of 357.36 g/mol, XLogP of -2.22, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(2S,3S,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]methyl]triazol-1-yl]propyl prop-2-enoate is sourced from PubChem (CID 102591989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).