[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate

C32H26O8 — CID 46880156

IUPAC[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O8/c33-29(23-13-5-1-6-14-23)37-21-27(39-31(35)25-17-9-3-10-18-25)28(40-32(36)26-19-11-4-12-20-26)22-38-30(34)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m1/s1
InChIKeyAIHONOKZTOHIER-VSGBNLITSA-N
MW538.55 g/mol
LogP5.15
Rot. Bonds11

About [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate

[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate (PubChem CID 46880156) has the molecular formula C32H26O8 and a molecular weight of 538.55 g/mol. Its IUPAC name is [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate.

Molecular Properties

Compound Name[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate
PubChem CID46880156
Molecular FormulaC32H26O8
Molecular Weight538.55 g/mol
Exact Mass538.16
IUPAC Name[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate
SMILESO=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H26O8/c33-29(23-13-5-1-6-14-23)37-21-27(39-31(35)25-17-9-3-10-18-25)28(40-32(36)26-19-11-4-12-20-26)22-38-30(34)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m1/s1
InChIKeyAIHONOKZTOHIER-VSGBNLITSA-N
XLogP5.15
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.55
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate?
The IUPAC name of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate (CID 46880156) is [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate.
What is the SMILES notation for [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate?
The canonical SMILES for [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate is O=C(OC[C@@H](OC(=O)c1ccccc1)[C@@H](COC(=O)c1ccccc1)OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate?
The InChIKey is AIHONOKZTOHIER-VSGBNLITSA-N. The full InChI is InChI=1S/C32H26O8/c33-29(23-13-5-1-6-14-23)37-21-27(39-31(35)25-17-9-3-10-18-25)28(40-32(36)26-19-11-4-12-20-26)22-38-30(34)24-15-7-2-8-16-24/h1-20,27-28H,21-22H2/t27-,28-/m1/s1.
What are the key properties of [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate?
[(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate has a molecular weight of 538.55 g/mol, XLogP of 5.15, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R)-2,3,4-tribenzoyloxybutyl] benzoate is sourced from PubChem (CID 46880156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).