tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate

C41H37N3O11 — CID 102025454

IUPACtert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn1
InChIInChI=1S/C41H37N3O11/c1-41(2,3)55-40(49)30-24-44(43-42-30)35-34(54-39(48)29-22-14-7-15-23-29)33(53-38(47)28-20-12-6-13-21-28)32(52-37(46)27-18-10-5-11-19-27)31(51-35)25-50-36(45)26-16-8-4-9-17-26/h4-24,31-35H,25H2,1-3H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyAROATOQKHWSTRW-CKQPALCZSA-N
MW747.76 g/mol
LogP5.66
Rot. Bonds11

About tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate

tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate (PubChem CID 102025454) has the molecular formula C41H37N3O11 and a molecular weight of 747.76 g/mol. Its IUPAC name is tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate
PubChem CID102025454
Molecular FormulaC41H37N3O11
Molecular Weight747.76 g/mol
Exact Mass747.24
IUPAC Nametert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate
SMILESCC(C)(C)OC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn1
InChIInChI=1S/C41H37N3O11/c1-41(2,3)55-40(49)30-24-44(43-42-30)35-34(54-39(48)29-22-14-7-15-23-29)33(53-38(47)28-20-12-6-13-21-28)32(52-37(46)27-18-10-5-11-19-27)31(51-35)25-50-36(45)26-16-8-4-9-17-26/h4-24,31-35H,25H2,1-3H3/t31-,32-,33+,34-,35-/m1/s1
InChIKeyAROATOQKHWSTRW-CKQPALCZSA-N
XLogP5.66
TPSA171.44 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.76
LogP ≤ 55.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Related Compounds

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-ethoxytriazol-1-yl)oxolan-2-yl]methyl benzoate
CID 25098735
[(2R,3R,4S,5S,6R)-6-(benzotriazol-1-yl)-3,4,5-tribenzoyloxyoxan-2-yl]methyl benzoate
CID 102025449
(3,4,5-tribenzoyloxy-6-tert-butylsulfanyloxan-2-yl)methyl benzoate
CID 570155
dimethyl 2-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]triazole-4,5-dicarboxylate
CID 14505698
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-5-(2-methoxy-2-oxoethyl)triazole-4-carboxylate
CID 11006775
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-prop-1-ynylpyrazole-3-carboxylate
CID 24754988
2-[1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-1,2,4-triazol-3-yl]acetic acid
CID 54567227
[(2R,3R,4R,5R)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 163335544
[(2S,3S,4R,5S,6S)-3,4,5,6-tetrabenzoyloxyoxan-2-yl]methyl benzoate
CID 124523751
methyl 1-[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(benzoyloxymethyl)oxolan-2-yl]-4-(2-trimethylsilylethynyl)pyrazole-3-carboxylate
CID 54002496
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
tert-butyl 5-amino-1-[(2R,3R,4R,5R)-4-benzoyloxy-5-(benzoyloxymethyl)-3-fluorooxolan-2-yl]imidazole-4-carboxylate
CID 57007658

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate?
The IUPAC name of tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate (CID 102025454) is tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate.
What is the SMILES notation for tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate?
The canonical SMILES for tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate is CC(C)(C)OC(=O)c1cn([C@@H]2O[C@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)nn1.
What is the InChIKey of tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate?
The InChIKey is AROATOQKHWSTRW-CKQPALCZSA-N. The full InChI is InChI=1S/C41H37N3O11/c1-41(2,3)55-40(49)30-24-44(43-42-30)35-34(54-39(48)29-22-14-7-15-23-29)33(53-38(47)28-20-12-6-13-21-28)32(52-37(46)27-18-10-5-11-19-27)31(51-35)25-50-36(45)26-16-8-4-9-17-26/h4-24,31-35H,25H2,1-3H3/t31-,32-,33+,34-,35-/m1/s1.
What are the key properties of tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate?
tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate has a molecular weight of 747.76 g/mol, XLogP of 5.66, 11 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1-[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]triazole-4-carboxylate is sourced from PubChem (CID 102025454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).