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

C34H28O10 — CID 56624236

IUPAC[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate
SMILESO=C[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C34H28O10/c35-21-28(42-32(38)24-15-7-2-8-16-24)30(44-34(40)26-19-11-4-12-20-26)29(43-33(39)25-17-9-3-10-18-25)27(36)22-41-31(37)23-13-5-1-6-14-23/h1-21,27-30,36H,22H2/t27-,28-,29-,30-/m1/s1
InChIKeyVLYRCIRSHQSXCG-SKKKGAJSSA-N
MW596.59 g/mol
LogP4.08
Rot. Bonds13

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

[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate (PubChem CID 56624236) has the molecular formula C34H28O10 and a molecular weight of 596.59 g/mol. Its IUPAC name is [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate
PubChem CID56624236
Molecular FormulaC34H28O10
Molecular Weight596.59 g/mol
Exact Mass596.17
IUPAC Name[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate
SMILESO=C[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1
InChIInChI=1S/C34H28O10/c35-21-28(42-32(38)24-15-7-2-8-16-24)30(44-34(40)26-19-11-4-12-20-26)29(43-33(39)25-17-9-3-10-18-25)27(36)22-41-31(37)23-13-5-1-6-14-23/h1-21,27-30,36H,22H2/t27-,28-,29-,30-/m1/s1
InChIKeyVLYRCIRSHQSXCG-SKKKGAJSSA-N
XLogP4.08
TPSA142.50 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.59
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate?
The IUPAC name of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate (CID 56624236) is [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate?
The canonical SMILES for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate is O=C[C@@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@H](O)COC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate?
The InChIKey is VLYRCIRSHQSXCG-SKKKGAJSSA-N. The full InChI is InChI=1S/C34H28O10/c35-21-28(42-32(38)24-15-7-2-8-16-24)30(44-34(40)26-19-11-4-12-20-26)29(43-33(39)25-17-9-3-10-18-25)27(36)22-41-31(37)23-13-5-1-6-14-23/h1-21,27-30,36H,22H2/t27-,28-,29-,30-/m1/s1.
What are the key properties of [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate?
[(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate has a molecular weight of 596.59 g/mol, XLogP of 4.08, 13 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5S)-3,4,5-tribenzoyloxy-2-hydroxy-6-oxohexyl] benzoate is sourced from PubChem (CID 56624236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).