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

C34H28O9 — CID 139094575

IUPAC[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)C[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c35-28(22-40-31(36)24-13-5-1-6-14-24)21-29(42-33(38)26-17-9-3-10-18-26)30(43-34(39)27-19-11-4-12-20-27)23-41-32(37)25-15-7-2-8-16-25/h1-20,29-30H,21-23H2/t29-,30+/m1/s1
InChIKeyWPDAQEGEWYMOAD-IHLOFXLRSA-N
MW580.59 g/mol
LogP5.11
Rot. Bonds13

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

[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate (PubChem CID 139094575) has the molecular formula C34H28O9 and a molecular weight of 580.59 g/mol. Its IUPAC name is [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate.

Molecular Properties

Compound Name[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
PubChem CID139094575
Molecular FormulaC34H28O9
Molecular Weight580.59 g/mol
Exact Mass580.17
IUPAC Name[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate
SMILESO=C(COC(=O)c1ccccc1)C[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C34H28O9/c35-28(22-40-31(36)24-13-5-1-6-14-24)21-29(42-33(38)26-17-9-3-10-18-26)30(43-34(39)27-19-11-4-12-20-27)23-41-32(37)25-15-7-2-8-16-25/h1-20,29-30H,21-23H2/t29-,30+/m1/s1
InChIKeyWPDAQEGEWYMOAD-IHLOFXLRSA-N
XLogP5.11
TPSA122.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.59
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[(2S,3R)-2,3-dibenzoyloxy-5-hydroxypentyl] benzoate
CID 71606155
[(2R,3S,4R,5S)-3,5,6-tribenzoyloxy-2,4-dihydroxyhexyl] benzoate
CID 162881363
[(E,2S)-2-benzoyloxy-3-phenacyl-5-phenylpent-4-enyl] benzoate
CID 102291207
[(2R,3R)-4-benzoyloxy-2,3-bis(trimethylsilyloxy)butyl] benzoate
CID 67190343
[(2R,3R)-2,5-diacetyloxy-3-benzoyloxy-5-methoxypentyl] benzoate
CID 139024478
[(2S)-2-benzoyloxypropyl] benzoate
CID 73416127
[(E,2R)-2,6-dibenzoyloxy-5-oxohex-3-enyl] benzoate
CID 177453026
(4-benzoyloxy-2,3-dihydroxybutyl) benzoate
CID 569984
(3-benzoyloxy-2-propylhexyl) benzoate
CID 23125834
[(2R,3R,4R,5R,6E)-6-amino-2,3,4,5-tetrabenzoyloxy-6-hydroxyiminohexyl] benzoate
CID 10417492
[(2R,3R,4S,5R)-2,4,5-tribenzoyloxy-6-ethoxy-3-hydroxy-6-oxohexyl] benzoate
CID 54433659
(2-benzoyloxy-3-phenylpropyl) benzoate
CID 44718260

Frequently Asked Questions

What is the IUPAC name of [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate?
The IUPAC name of [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate (CID 139094575) is [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate.
What is the SMILES notation for [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate?
The canonical SMILES for [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate is O=C(COC(=O)c1ccccc1)C[C@@H](OC(=O)c1ccccc1)[C@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate?
The InChIKey is WPDAQEGEWYMOAD-IHLOFXLRSA-N. The full InChI is InChI=1S/C34H28O9/c35-28(22-40-31(36)24-13-5-1-6-14-24)21-29(42-33(38)26-17-9-3-10-18-26)30(43-34(39)27-19-11-4-12-20-27)23-41-32(37)25-15-7-2-8-16-25/h1-20,29-30H,21-23H2/t29-,30+/m1/s1.
What are the key properties of [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate?
[(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate has a molecular weight of 580.59 g/mol, XLogP of 5.11, 13 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R)-2,3,6-tribenzoyloxy-5-oxohexyl] benzoate is sourced from PubChem (CID 139094575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).