[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate

C30H25ClN2O7 — CID 141110067

About [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 141110067) has the molecular formula C30H25ClN2O7 and a molecular weight of 560.99 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• PubChem CID: 141110067
• Molecular Formula: C30H25ClN2O7
• Molecular Weight: 560.99 g/mol
• Exact Mass: 560.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate
• SMILES: C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc(Cl)c1
• InChI: InChI=1S/C30H25ClN2O7/c1-30(40-28(36)22-15-9-4-10-16-22)25(39-27(35)21-13-7-3-8-14-21)23(38-29(30)33-17-24(31)32-19-33)18-37-26(34)20-11-5-2-6-12-20/h2-17,19,23,25,29H,18H2,1H3/t23-,25-,29-,30-/m1/s1
• InChIKey: IUMWCYHUHDSUJC-FNXLTKCDSA-N
• XLogP: 5.13
• TPSA: 105.95 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.99
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate (CID 141110067) is [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc(Cl)c1.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

The InChIKey is IUMWCYHUHDSUJC-FNXLTKCDSA-N. The full InChI is InChI=1S/C30H25ClN2O7/c1-30(40-28(36)22-15-9-4-10-16-22)25(39-27(35)21-13-7-3-8-14-21)23(38-29(30)33-17-24(31)32-19-33)18-37-26(34)20-11-5-2-6-12-20/h2-17,19,23,25,29H,18H2,1H3/t23-,25-,29-,30-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate?

[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 560.99 g/mol, XLogP of 5.13, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(4-chloroimidazol-1-yl)-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 141110067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).