[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate

C40H40O17 — CID 99664232

About [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate

[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate (PubChem CID 99664232) has the molecular formula C40H40O17 and a molecular weight of 792.74 g/mol. Its IUPAC name is [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
• PubChem CID: 99664232
• Molecular Formula: C40H40O17
• Molecular Weight: 792.74 g/mol
• Exact Mass: 792.23
• IUPAC Name: [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate
• SMILES: CC(=O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C40H40O17/c1-22(41)50-31-30(55-40(53-25(4)44)35(52-24(3)43)33(31)51-23(2)42)21-49-39-34(57-38(47)28-18-12-7-13-19-28)32(56-37(46)27-16-10-6-11-17-27)29(54-39)20-48-36(45)26-14-8-5-9-15-26/h5-19,29-35,39-40H,20-21H2,1-4H3/t29-,30+,31-,32+,33+,34+,35+,39-,40-/m0/s1
• InChIKey: PPFUFQNAUPRSAK-UWTHZRTJSA-N
• XLogP: 3.12
• TPSA: 211.79 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.74
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	0
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 [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate?

The IUPAC name of [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate (CID 99664232) is [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate is CC(=O)O[C@H]1O[C@H](CO[C@H]2O[C@@H](COC(=O)c3ccccc3)[C@@H](OC(=O)c3ccccc3)[C@H]2OC(=O)c2ccccc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

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

The InChIKey is PPFUFQNAUPRSAK-UWTHZRTJSA-N. The full InChI is InChI=1S/C40H40O17/c1-22(41)50-31-30(55-40(53-25(4)44)35(52-24(3)43)33(31)51-23(2)42)21-49-39-34(57-38(47)28-18-12-7-13-19-28)32(56-37(46)27-16-10-6-11-17-27)29(54-39)20-48-36(45)26-14-8-5-9-15-26/h5-19,29-35,39-40H,20-21H2,1-4H3/t29-,30+,31-,32+,33+,34+,35+,39-,40-/m0/s1.

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

[(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate has a molecular weight of 792.74 g/mol, XLogP of 3.12, 14 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5S)-3,4-dibenzoyloxy-5-[[(2R,3S,4R,5R,6R)-3,4,5,6-tetraacetyloxyoxan-2-yl]methoxy]oxolan-2-yl]methyl benzoate is sourced from PubChem (CID 99664232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).