[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate

C41H32NO13- — CID 163141966

About [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate

[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate (PubChem CID 163141966) has the molecular formula C41H32NO13- and a molecular weight of 746.70 g/mol. Its IUPAC name is [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate.

Molecular Properties

• Compound Name: [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
• PubChem CID: 163141966
• Molecular Formula: C41H32NO13-
• Molecular Weight: 746.70 g/mol
• Exact Mass: 746.19
• IUPAC Name: [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate
• SMILES: O=C(OCC(OC(=O)c1ccccc1)C1OC(OC(=O)c2ccc(N([O-])O)cc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C41H32NO13/c43-36(26-13-5-1-6-14-26)50-25-32(51-37(44)27-15-7-2-8-16-27)33-34(52-38(45)28-17-9-3-10-18-28)35(53-39(46)29-19-11-4-12-20-29)41(54-33)55-40(47)30-21-23-31(24-22-30)42(48)49/h1-24,32-35,41,48H,25H2/q-1
• InChIKey: YUZSOGMOJUMXHF-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 187.26 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	746.70
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate?

The IUPAC name of [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate (CID 163141966) is [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate.

What is the SMILES notation for [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate?

The canonical SMILES for [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate is O=C(OCC(OC(=O)c1ccccc1)C1OC(OC(=O)c2ccc(N([O-])O)cc2)C(OC(=O)c2ccccc2)C1OC(=O)c1ccccc1)c1ccccc1.

What is the InChIKey of [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate?

The InChIKey is YUZSOGMOJUMXHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H32NO13/c43-36(26-13-5-1-6-14-26)50-25-32(51-37(44)27-15-7-2-8-16-27)33-34(52-38(45)28-17-9-3-10-18-28)35(53-39(46)29-19-11-4-12-20-29)41(54-33)55-40(47)30-21-23-31(24-22-30)42(48)49/h1-24,32-35,41,48H,25H2/q-1.

What are the key properties of [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate?

[3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate has a molecular weight of 746.70 g/mol, XLogP of 5.80, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [3,4-dibenzoyloxy-5-(1,2-dibenzoyloxyethyl)oxolan-2-yl] 4-[hydroxy(oxido)amino]benzoate is sourced from PubChem (CID 163141966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).