[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate

C36H32O11 — CID 54433659

IUPAC[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
SMILESCCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C36H32O11/c1-2-43-36(42)31(47-35(41)27-21-13-6-14-22-27)30(46-34(40)26-19-11-5-12-20-26)29(37)28(45-33(39)25-17-9-4-10-18-25)23-44-32(38)24-15-7-3-8-16-24/h3-22,28-31,37H,2,23H2,1H3/t28-,29-,30+,31-/m1/s1
InChIKeyWJGCATSMFGHOTN-LTXXGDHTSA-N
MW640.64 g/mol
LogP4.44
Rot. Bonds14

About [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate

[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate (PubChem CID 54433659) has the molecular formula C36H32O11 and a molecular weight of 640.64 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
PubChem CID54433659
Molecular FormulaC36H32O11
Molecular Weight640.64 g/mol
Exact Mass640.19
IUPAC Name[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
SMILESCCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C36H32O11/c1-2-43-36(42)31(47-35(41)27-21-13-6-14-22-27)30(46-34(40)26-19-11-5-12-20-26)29(37)28(45-33(39)25-17-9-4-10-18-25)23-44-32(38)24-15-7-3-8-16-24/h3-22,28-31,37H,2,23H2,1H3/t28-,29-,30+,31-/m1/s1
InChIKeyWJGCATSMFGHOTN-LTXXGDHTSA-N
XLogP4.44
TPSA151.73 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.64
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate with MolForge

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Related Compounds

[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
[(2S,3S,4R)-2,5,5-triacetyloxy-3,4-dibenzoyloxypentyl] benzoate
CID 101473280
[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
CID 158970570
CID 158970570
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
(4-ethoxycarbonyl-5,5-dimethylhexan-3-yl) benzoate
CID 69305022
[(2S,3R,4S,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 24838313
[(2R,3R,4R,5R)-6-benzoyloxy-2,3,4,5-tetrahydroxyhexyl] benzoate
CID 14018806
dihexyl 2,3-dibenzoyloxybutanedioate
CID 122400994

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate (CID 54433659) is [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate is CCOC(=O)[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](O)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate?
The InChIKey is WJGCATSMFGHOTN-LTXXGDHTSA-N. The full InChI is InChI=1S/C36H32O11/c1-2-43-36(42)31(47-35(41)27-21-13-6-14-22-27)30(46-34(40)26-19-11-5-12-20-26)29(37)28(45-33(39)25-17-9-4-10-18-25)23-44-32(38)24-15-7-3-8-16-24/h3-22,28-31,37H,2,23H2,1H3/t28-,29-,30+,31-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate?
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate has a molecular weight of 640.64 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate is sourced from PubChem (CID 54433659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).