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

C30H28N2O8 — CID 90663497

IUPAC[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O8/c33-27(20-11-4-1-5-12-20)37-19-23-24(39-28(34)21-13-6-2-7-14-21)25(40-29(35)22-15-8-3-9-16-22)26(38-23)32-18-10-17-31-30(32)36/h1-9,11-16,23-26H,10,17-19H2,(H,31,36)/t23-,24-,25-,26-/m1/s1
InChIKeyCODWYBLUNLZJJA-VEYUFSJPSA-N
MW544.56 g/mol
LogP3.43
Rot. Bonds8

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

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (PubChem CID 90663497) has the molecular formula C30H28N2O8 and a molecular weight of 544.56 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
PubChem CID90663497
Molecular FormulaC30H28N2O8
Molecular Weight544.56 g/mol
Exact Mass544.18
IUPAC Name[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate
SMILESO=C(OC[C@H]1O[C@@H](N2CCCNC2=O)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
InChIInChI=1S/C30H28N2O8/c33-27(20-11-4-1-5-12-20)37-19-23-24(39-28(34)21-13-6-2-7-14-21)25(40-29(35)22-15-8-3-9-16-22)26(38-23)32-18-10-17-31-30(32)36/h1-9,11-16,23-26H,10,17-19H2,(H,31,36)/t23-,24-,25-,26-/m1/s1
InChIKeyCODWYBLUNLZJJA-VEYUFSJPSA-N
XLogP3.43
TPSA120.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.56
LogP ≤ 53.43
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-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate (CID 90663497) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-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-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](N2CCCNC2=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-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
The InChIKey is CODWYBLUNLZJJA-VEYUFSJPSA-N. The full InChI is InChI=1S/C30H28N2O8/c33-27(20-11-4-1-5-12-20)37-19-23-24(39-28(34)21-13-6-2-7-14-21)25(40-29(35)22-15-8-3-9-16-22)26(38-23)32-18-10-17-31-30(32)36/h1-9,11-16,23-26H,10,17-19H2,(H,31,36)/t23-,24-,25-,26-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(2-oxo-1,3-diazinan-1-yl)oxolan-2-yl]methyl benzoate has a molecular weight of 544.56 g/mol, XLogP of 3.43, 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-diazinan-1-yl)oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 90663497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).