[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate

C32H32N2O8 — CID 90663494

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCCCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32N2O8/c35-29(22-13-5-1-6-14-22)39-21-25-26(41-30(36)23-15-7-2-8-16-23)27(42-31(37)24-17-9-3-10-18-24)28(40-25)34-20-12-4-11-19-33-32(34)38/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,33,38)/t25-,26-,27-,28-/m1/s1
InChIKeyXXSAMXZUKQWVMB-BIYDSLDMSA-N
MW572.61 g/mol
LogP4.22
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 90663494) has the molecular formula C32H32N2O8 and a molecular weight of 572.61 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID90663494
Molecular FormulaC32H32N2O8
Molecular Weight572.61 g/mol
Exact Mass572.22
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCCCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C32H32N2O8/c35-29(22-13-5-1-6-14-22)39-21-25-26(41-30(36)23-15-7-2-8-16-23)27(42-31(37)24-17-9-3-10-18-24)28(40-25)34-20-12-4-11-19-33-32(34)38/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,33,38)/t25-,26-,27-,28-/m1/s1
InChIKeyXXSAMXZUKQWVMB-BIYDSLDMSA-N
XLogP4.22
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.61
LogP ≤ 54.22
H-Bond Donors ≤ 51
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,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate (CID 90663494) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CCCCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is XXSAMXZUKQWVMB-BIYDSLDMSA-N. The full InChI is InChI=1S/C32H32N2O8/c35-29(22-13-5-1-6-14-22)39-21-25-26(41-30(36)23-15-7-2-8-16-23)27(42-31(37)24-17-9-3-10-18-24)28(40-25)34-20-12-4-11-19-33-32(34)38/h1-3,5-10,13-18,25-28H,4,11-12,19-21H2,(H,33,38)/t25-,26-,27-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 572.61 g/mol, XLogP of 4.22, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazocan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90663494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).