[(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

C25H28N6O8 — CID 102487964

IUPAC[(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
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](CC(=O)/C=C/c2ccccc2)O[C@H](Cn2cc(CN=[N+]=[N-])nn2)[C@H]1OC(C)=O
InChIInChI=1S/C25H28N6O8/c1-15(32)36-23-21(11-20(35)10-9-18-7-5-4-6-8-18)39-22(14-31-13-19(28-30-31)12-27-29-26)24(37-16(2)33)25(23)38-17(3)34/h4-10,13,21-25H,11-12,14H2,1-3H3/b10-9+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyRTOUDJPACXPWPS-SYWSGIIBSA-N
MW540.53 g/mol
LogP2.32
Rot. Bonds11

About [(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

[(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 (PubChem CID 102487964) has the molecular formula C25H28N6O8 and a molecular weight of 540.53 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102487964
Molecular FormulaC25H28N6O8
Molecular Weight540.53 g/mol
Exact Mass540.20
IUPAC Name[(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
SMILESCC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](CC(=O)/C=C/c2ccccc2)O[C@H](Cn2cc(CN=[N+]=[N-])nn2)[C@H]1OC(C)=O
InChIInChI=1S/C25H28N6O8/c1-15(32)36-23-21(11-20(35)10-9-18-7-5-4-6-8-18)39-22(14-31-13-19(28-30-31)12-27-29-26)24(37-16(2)33)25(23)38-17(3)34/h4-10,13,21-25H,11-12,14H2,1-3H3/b10-9+/t21-,22-,23+,24-,25-/m1/s1
InChIKeyRTOUDJPACXPWPS-SYWSGIIBSA-N
XLogP2.32
TPSA184.67 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500540.53
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(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 with MolForge

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Related Compounds

[5-acetamido-4-acetyloxy-6-methyl-2-[(4-phenyltriazol-1-yl)methyl]oxan-3-yl] acetate
CID 155214476
[(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
[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 122219992
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3,4-dimethoxyphenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405972
[(2R,3R,4S,5S,6S)-2-[[4-(3-azidopropyl)triazol-1-yl]methyl]-4,5-dibenzoyloxy-6-[[1-[[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(chloromethyl)-5-[(2R,3R,4R,5S)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-chlorooxan-2-yl]oxyoxolan-2-yl]methyl]triazol-4-yl]methoxy]oxan-3-yl] benzoate
CID 175628135
[(2S,3S,4S,5S,6R)-3-acetamido-4,5-diacetyloxy-6-(acetyloxymethyl)oxan-2-yl] (E)-3-phenylprop-2-enoate
CID 124762797
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-(3-nitrophenyl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 102405976
[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[(E)-4-(6-methoxynaphthalen-2-yl)-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712659
[(2R,3R,4R,5R,6S)-3,4,5-triacetyloxy-6-[(E)-4-[3-[(4-methylphenyl)sulfonylamino]phenyl]-2-oxobut-3-enyl]oxan-2-yl]methyl acetate
CID 118712464
[(2R,3S,4R,5R)-5-acetamido-4-acetyloxy-6-hydroxy-2-[[4-(3-methoxyphenyl)triazol-1-yl]methyl]oxan-3-yl] acetate
CID 163650351
[4,5-diacetyloxy-2-(azidomethyl)-6-methoxyoxan-3-yl] benzoate
CID 4317109
(1-benzyltriazol-4-yl)methyl (E)-3-phenylprop-2-enoate
CID 102443145

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@@H](CC(=O)/C=C/c2ccccc2)O[C@H](Cn2cc(CN=[N+]=[N-])nn2)[C@H]1OC(C)=O.
What is the InChIKey of [(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?
The InChIKey is RTOUDJPACXPWPS-SYWSGIIBSA-N. The full InChI is InChI=1S/C25H28N6O8/c1-15(32)36-23-21(11-20(35)10-9-18-7-5-4-6-8-18)39-22(14-31-13-19(28-30-31)12-27-29-26)24(37-16(2)33)25(23)38-17(3)34/h4-10,13,21-25H,11-12,14H2,1-3H3/b10-9+/t21-,22-,23+,24-,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 540.53 g/mol, XLogP of 2.32, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102487964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).