[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate

C29H26O8 — CID 10815303

About [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate

[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate (PubChem CID 10815303) has the molecular formula C29H26O8 and a molecular weight of 502.52 g/mol. Its IUPAC name is [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
• PubChem CID: 10815303
• Molecular Formula: C29H26O8
• Molecular Weight: 502.52 g/mol
• Exact Mass: 502.16
• IUPAC Name: [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate
• SMILES: C=C[C@]1(COC(=O)c2ccccc2)OC(OC)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C29H26O8/c1-3-29(19-34-25(30)20-13-7-4-8-14-20)24(36-27(32)22-17-11-6-12-18-22)23(28(33-2)37-29)35-26(31)21-15-9-5-10-16-21/h3-18,23-24,28H,1,19H2,2H3/t23-,24+,28?,29-/m1/s1
• InChIKey: KGSJXZGPHKZHAE-LADWPMNLSA-N
• XLogP: 4.22
• TPSA: 97.36 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.52
LogP ≤ 5	4.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate (CID 10815303) is [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate is C=C[C@]1(COC(=O)c2ccccc2)OC(OC)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate?

The InChIKey is KGSJXZGPHKZHAE-LADWPMNLSA-N. The full InChI is InChI=1S/C29H26O8/c1-3-29(19-34-25(30)20-13-7-4-8-14-20)24(36-27(32)22-17-11-6-12-18-22)23(28(33-2)37-29)35-26(31)21-15-9-5-10-16-21/h3-18,23-24,28H,1,19H2,2H3/t23-,24+,28?,29-/m1/s1.

What are the key properties of [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate?

[(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate has a molecular weight of 502.52 g/mol, XLogP of 4.22, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-3,4-dibenzoyloxy-2-ethenyl-5-methoxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 10815303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).