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

C41H32O11 — CID 14631832

IUPAC[(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C41H32O11/c42-26-33(49-38(44)29-18-8-2-9-19-29)35(51-40(46)31-22-12-4-13-23-31)36(52-41(47)32-24-14-5-15-25-32)34(50-39(45)30-20-10-3-11-21-30)27-48-37(43)28-16-6-1-7-17-28/h1-26,33-36H,27H2/t33-,34+,35+,36+/m0/s1
InChIKeySIPWCDUYKOLEKU-NJMTUYGZSA-N
MW700.70 g/mol
LogP5.94
Rot. Bonds15

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

[(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate (PubChem CID 14631832) has the molecular formula C41H32O11 and a molecular weight of 700.70 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate
PubChem CID14631832
Molecular FormulaC41H32O11
Molecular Weight700.70 g/mol
Exact Mass700.19
IUPAC Name[(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate
SMILESO=C[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C41H32O11/c42-26-33(49-38(44)29-18-8-2-9-19-29)35(51-40(46)31-22-12-4-13-23-31)36(52-41(47)32-24-14-5-15-25-32)34(50-39(45)30-20-10-3-11-21-30)27-48-37(43)28-16-6-1-7-17-28/h1-26,33-36H,27H2/t33-,34+,35+,36+/m0/s1
InChIKeySIPWCDUYKOLEKU-NJMTUYGZSA-N
XLogP5.94
TPSA148.57 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500700.70
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

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,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate?
The IUPAC name of [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate (CID 14631832) is [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate is O=C[C@H](OC(=O)c1ccccc1)[C@@H](OC(=O)c1ccccc1)[C@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate?
The InChIKey is SIPWCDUYKOLEKU-NJMTUYGZSA-N. The full InChI is InChI=1S/C41H32O11/c42-26-33(49-38(44)29-18-8-2-9-19-29)35(51-40(46)31-22-12-4-13-23-31)36(52-41(47)32-24-14-5-15-25-32)34(50-39(45)30-20-10-3-11-21-30)27-48-37(43)28-16-6-1-7-17-28/h1-26,33-36H,27H2/t33-,34+,35+,36+/m0/s1.
What are the key properties of [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate?
[(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate has a molecular weight of 700.70 g/mol, XLogP of 5.94, 15 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-2,3,4,5-tetrabenzoyloxy-6-oxohexyl] benzoate is sourced from PubChem (CID 14631832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).