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

C54H46O17 — CID 126708393

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

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (PubChem CID 126708393) has the molecular formula C54H46O17 and a molecular weight of 966.95 g/mol. Its IUPAC name is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• PubChem CID: 126708393
• Molecular Formula: C54H46O17
• Molecular Weight: 966.95 g/mol
• Exact Mass: 966.27
• IUPAC Name: [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C54H46O17/c55-41-39(65-53(62)45(70-51(60)37-27-15-5-16-28-37)43(41)68-49(58)35-23-11-3-12-24-35)31-64-54-46(71-52(61)38-29-17-6-18-30-38)44(69-50(59)36-25-13-4-14-26-36)42(67-48(57)34-21-9-2-10-22-34)40(66-54)32-63-47(56)33-19-7-1-8-20-33/h1-30,39-46,53-55,62H,31-32H2/t39-,40-,41-,42-,43+,44+,45-,46-,53-,54-/m1/s1
• InChIKey: GFNSPZSBKMRYIT-YBWLRKLZSA-N
• XLogP: 5.79
• TPSA: 225.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 16
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	966.95
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate (CID 126708393) is [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@@H](OC[C@H]2O[C@@H](O)[C@H](OC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@@H]2O)[C@H](OC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is GFNSPZSBKMRYIT-YBWLRKLZSA-N. The full InChI is InChI=1S/C54H46O17/c55-41-39(65-53(62)45(70-51(60)37-27-15-5-16-28-37)43(41)68-49(58)35-23-11-3-12-24-35)31-64-54-46(71-52(61)38-29-17-6-18-30-38)44(69-50(59)36-25-13-4-14-26-36)42(67-48(57)34-21-9-2-10-22-34)40(66-54)32-63-47(56)33-19-7-1-8-20-33/h1-30,39-46,53-55,62H,31-32H2/t39-,40-,41-,42-,43+,44+,45-,46-,53-,54-/m1/s1.

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

[(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate has a molecular weight of 966.95 g/mol, XLogP of 5.79, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R,6R)-3,4,5-tribenzoyloxy-6-[[(2R,3R,4S,5R,6R)-4,5-dibenzoyloxy-3,6-dihydroxyoxan-2-yl]methoxy]oxan-2-yl]methyl benzoate is sourced from PubChem (CID 126708393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).