[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate

C52H46O13 — CID 67878429

IUPAC[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate
SMILESO=C(OCC(COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46O13/c53-45(39-19-7-1-8-20-39)60-33-51(34-61-46(54)40-21-9-2-10-22-40,35-62-47(55)41-23-11-3-12-24-41)31-59-32-52(36-63-48(56)42-25-13-4-14-26-42,37-64-49(57)43-27-15-5-16-28-43)38-65-50(58)44-29-17-6-18-30-44/h1-30H,31-38H2
InChIKeyNPORFUCNFHQOJH-UHFFFAOYSA-N
MW878.93 g/mol
LogP8.12
Rot. Bonds22

About [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate

[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate (PubChem CID 67878429) has the molecular formula C52H46O13 and a molecular weight of 878.93 g/mol. Its IUPAC name is [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate
PubChem CID67878429
Molecular FormulaC52H46O13
Molecular Weight878.93 g/mol
Exact Mass878.29
IUPAC Name[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate
SMILESO=C(OCC(COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C52H46O13/c53-45(39-19-7-1-8-20-39)60-33-51(34-61-46(54)40-21-9-2-10-22-40,35-62-47(55)41-23-11-3-12-24-41)31-59-32-52(36-63-48(56)42-25-13-4-14-26-42,37-64-49(57)43-27-15-5-16-28-43)38-65-50(58)44-29-17-6-18-30-44/h1-30H,31-38H2
InChIKeyNPORFUCNFHQOJH-UHFFFAOYSA-N
XLogP8.12
TPSA167.03 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds22
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500878.93
LogP ≤ 58.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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 [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate?
The IUPAC name of [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate (CID 67878429) is [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate.
What is the SMILES notation for [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate?
The canonical SMILES for [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate is O=C(OCC(COCC(COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)(COC(=O)c1ccccc1)COC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate?
The InChIKey is NPORFUCNFHQOJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H46O13/c53-45(39-19-7-1-8-20-39)60-33-51(34-61-46(54)40-21-9-2-10-22-40,35-62-47(55)41-23-11-3-12-24-41)31-59-32-52(36-63-48(56)42-25-13-4-14-26-42,37-64-49(57)43-27-15-5-16-28-43)38-65-50(58)44-29-17-6-18-30-44/h1-30H,31-38H2.
What are the key properties of [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate?
[3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate has a molecular weight of 878.93 g/mol, XLogP of 8.12, 22 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-2-[[3-benzoyloxy-2,2-bis(benzoyloxymethyl)propoxy]methyl]-2-(benzoyloxymethyl)propyl] benzoate is sourced from PubChem (CID 67878429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).