[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate

C37H30O11 — CID 71307139

About [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (PubChem CID 71307139) has the molecular formula C37H30O11 and a molecular weight of 650.64 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• PubChem CID: 71307139
• Molecular Formula: C37H30O11
• Molecular Weight: 650.64 g/mol
• Exact Mass: 650.18
• IUPAC Name: [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate
• SMILES: Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12
• InChI: InChI=1S/C37H30O11/c1-22-19-30(38)45-28-20-26(17-18-27(22)28)44-37-33(48-36(42)25-15-9-4-10-16-25)32(47-35(41)24-13-7-3-8-14-24)31(39)29(46-37)21-43-34(40)23-11-5-2-6-12-23/h2-20,29,31-33,37,39H,21H2,1H3/t29-,31+,32+,33-,37-/m1/s1
• InChIKey: HXIAWNZLIFDIBM-GCQONFEASA-N
• XLogP: 4.87
• TPSA: 147.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.64
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate (CID 71307139) is [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is Cc1cc(=O)oc2cc(O[C@@H]3O[C@H](COC(=O)c4ccccc4)[C@H](O)[C@H](OC(=O)c4ccccc4)[C@H]3OC(=O)c3ccccc3)ccc12.

What is the InChIKey of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

The InChIKey is HXIAWNZLIFDIBM-GCQONFEASA-N. The full InChI is InChI=1S/C37H30O11/c1-22-19-30(38)45-28-20-26(17-18-27(22)28)44-37-33(48-36(42)25-15-9-4-10-16-25)32(47-35(41)24-13-7-3-8-14-24)31(39)29(46-37)21-43-34(40)23-11-5-2-6-12-23/h2-20,29,31-33,37,39H,21H2,1H3/t29-,31+,32+,33-,37-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate?

[(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate has a molecular weight of 650.64 g/mol, XLogP of 4.87, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-4,5-dibenzoyloxy-3-hydroxy-6-(4-methyl-2-oxochromen-7-yl)oxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 71307139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).