[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

C34H30O10 — CID 11296334

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (PubChem CID 11296334) has the molecular formula C34H30O10 and a molecular weight of 598.60 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 11296334
• Molecular Formula: C34H30O10
• Molecular Weight: 598.60 g/mol
• Exact Mass: 598.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate
• SMILES: COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C34H30O10/c1-39-25-17-19-26(20-18-25)41-34-30(44-33(38)24-15-9-4-10-16-24)29(43-32(37)23-13-7-3-8-14-23)28(35)27(42-34)21-40-31(36)22-11-5-2-6-12-22/h2-20,27-30,34-35H,21H2,1H3/t27-,28+,29+,30-,34-/m1/s1
• InChIKey: RAUGZJSVWAZOTP-OQTLJYCLSA-N
• XLogP: 4.47
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.60
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate (CID 11296334) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is COc1ccc(O[C@@H]2O[C@H](COC(=O)c3ccccc3)[C@H](O)[C@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)cc1.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

The InChIKey is RAUGZJSVWAZOTP-OQTLJYCLSA-N. The full InChI is InChI=1S/C34H30O10/c1-39-25-17-19-26(20-18-25)41-34-30(44-33(38)24-15-9-4-10-16-24)29(43-32(37)23-13-7-3-8-14-23)28(35)27(42-34)21-40-31(36)22-11-5-2-6-12-22/h2-20,27-30,34-35H,21H2,1H3/t27-,28+,29+,30-,34-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate has a molecular weight of 598.60 g/mol, XLogP of 4.47, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methoxyphenoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 11296334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).