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

C35H32O10 — CID 171121872

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

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate (PubChem CID 171121872) has the molecular formula C35H32O10 and a molecular weight of 612.63 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 171121872
• Molecular Formula: C35H32O10
• Molecular Weight: 612.63 g/mol
• Exact Mass: 612.20
• IUPAC Name: [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate
• SMILES: COc1ccc(CO[C@@H]2[C@@H](OC(=O)c3ccccc3)[C@H](O)O[C@H](COC(=O)c3ccccc3)[C@@H]2OC(=O)c2ccccc2)cc1
• InChI: InChI=1S/C35H32O10/c1-40-27-19-17-23(18-20-27)21-41-30-29(44-33(37)25-13-7-3-8-14-25)28(22-42-32(36)24-11-5-2-6-12-24)43-35(39)31(30)45-34(38)26-15-9-4-10-16-26/h2-20,28-31,35,39H,21-22H2,1H3/t28-,29+,30+,31-,35-/m1/s1
• InChIKey: GTWPQHNAVGSQMD-DKEJUXQPSA-N
• XLogP: 4.61
• TPSA: 126.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.63
LogP ≤ 5	4.61
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,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate (CID 171121872) is [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate.

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

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

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

The InChIKey is GTWPQHNAVGSQMD-DKEJUXQPSA-N. The full InChI is InChI=1S/C35H32O10/c1-40-27-19-17-23(18-20-27)21-41-30-29(44-33(37)25-13-7-3-8-14-25)28(22-42-32(36)24-11-5-2-6-12-24)43-35(39)31(30)45-34(38)26-15-9-4-10-16-26/h2-20,28-31,35,39H,21-22H2,1H3/t28-,29+,30+,31-,35-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 612.63 g/mol, XLogP of 4.61, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3,5-dibenzoyloxy-6-hydroxy-4-[(4-methoxyphenyl)methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 171121872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).