(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate

C36H31NO10 — CID 59841446

IUPAC(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
SMILES[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C36H31NO10/c1-23(37)43-36-31(47-35(41)27-20-12-5-13-21-27)30(46-34(40)26-18-10-4-11-19-26)29(45-33(39)25-16-8-3-9-17-25)28(44-36)22-42-32(38)24-14-6-2-7-15-24/h2-21,28-31,36-37H,22H2,1H3/b37-23+
InChIKeyNJTKUHMHJLEUQT-GUBAARJWSA-N
MW637.64 g/mol
LogP5.26
Rot. Bonds10

About (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate

(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate (PubChem CID 59841446) has the molecular formula C36H31NO10 and a molecular weight of 637.64 g/mol. Its IUPAC name is (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate.

Molecular Properties

Compound Name(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
PubChem CID59841446
Molecular FormulaC36H31NO10
Molecular Weight637.64 g/mol
Exact Mass637.19
IUPAC Name(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate
SMILES[H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1
InChIInChI=1S/C36H31NO10/c1-23(37)43-36-31(47-35(41)27-20-12-5-13-21-27)30(46-34(40)26-18-10-4-11-19-26)29(45-33(39)25-16-8-3-9-17-25)28(44-36)22-42-32(38)24-14-6-2-7-15-24/h2-21,28-31,36-37H,22H2,1H3/b37-23+
InChIKeyNJTKUHMHJLEUQT-GUBAARJWSA-N
XLogP5.26
TPSA147.51 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500637.64
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(5-benzoyloxy-6-ethanimidoyloxy-3,4-dimethyloxan-2-yl)methyl benzoate
CID 157314005
[(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
[(2R,4S,5S)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 2783912
[(2S,3S,4R,5R)-5-acetyloxy-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
CID 44629946
[(2R,3R,4R,5S)-5-acetyloxy-3,4-dibenzoyloxy(513C)oxolan-2-yl]methyl benzoate
CID 165412453
[(2S,3R,4R,5R)-3,4,5-tribenzoyloxyoxolan-2-yl]methyl benzoate
CID 124525731
(3,4,5-tribenzoyloxyoxolan-2-yl)methyl benzoate
CID 11979358
[(2R,3R,4R,5R,6R)-3,4,5-tribenzoyloxy-6-methoxyoxan-2-yl]methyl benzoate
CID 100995738
[(2R,3R,4S,5R,6S)-4,5,6-tribenzoyloxy-3-[(2S,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-(benzoyloxymethyl)oxan-2-yl]oxyoxan-2-yl]methyl benzoate
CID 87439957
[(2S,3R,4S,5R,6S)-6-acetyloxy-2-(acetyloxymethyl)-4,5-dibenzoyloxyoxan-3-yl] benzoate
CID 167099181
[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
CID 99664232

Frequently Asked Questions

What is the IUPAC name of (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate?
The IUPAC name of (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate (CID 59841446) is (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate.
What is the SMILES notation for (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate?
The canonical SMILES for (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate is [H]/N=C(\C)OC1OC(COC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1.
What is the InChIKey of (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate?
The InChIKey is NJTKUHMHJLEUQT-GUBAARJWSA-N. The full InChI is InChI=1S/C36H31NO10/c1-23(37)43-36-31(47-35(41)27-20-12-5-13-21-27)30(46-34(40)26-18-10-4-11-19-26)29(45-33(39)25-16-8-3-9-17-25)28(44-36)22-42-32(38)24-14-6-2-7-15-24/h2-21,28-31,36-37H,22H2,1H3/b37-23+.
What are the key properties of (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate?
(3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate has a molecular weight of 637.64 g/mol, XLogP of 5.26, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4,5-tribenzoyloxy-6-ethanimidoyloxyoxan-2-yl)methyl benzoate is sourced from PubChem (CID 59841446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).