[(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate

C45H36F4O8P2 — CID 10748094

About [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate

[(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate (PubChem CID 10748094) has the molecular formula C45H36F4O8P2 and a molecular weight of 842.72 g/mol. Its IUPAC name is [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate
• PubChem CID: 10748094
• Molecular Formula: C45H36F4O8P2
• Molecular Weight: 842.72 g/mol
• Exact Mass: 842.18
• IUPAC Name: [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate
• SMILES: CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C45H36F4O8P2/c1-52-45-42(55-44(51)30-10-6-3-7-11-30)41(57-59(37-24-16-33(48)17-25-37)38-26-18-34(49)19-27-38)40(39(54-45)28-53-43(50)29-8-4-2-5-9-29)56-58(35-20-12-31(46)13-21-35)36-22-14-32(47)15-23-36/h2-27,39-42,45H,28H2,1H3/t39-,40-,41+,42-,45+/m1/s1
• InChIKey: QDVLFDACNFVSFT-PGHZTTKHSA-N
• XLogP: 7.86
• TPSA: 89.52 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	842.72
LogP ≤ 5	7.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate?

The IUPAC name of [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate (CID 10748094) is [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate.

What is the SMILES notation for [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate?

The canonical SMILES for [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate is CO[C@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H](OP(c2ccc(F)cc2)c2ccc(F)cc2)[C@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate?

The InChIKey is QDVLFDACNFVSFT-PGHZTTKHSA-N. The full InChI is InChI=1S/C45H36F4O8P2/c1-52-45-42(55-44(51)30-10-6-3-7-11-30)41(57-59(37-24-16-33(48)17-25-37)38-26-18-34(49)19-27-38)40(39(54-45)28-53-43(50)29-8-4-2-5-9-29)56-58(35-20-12-31(46)13-21-35)36-22-14-32(47)15-23-36/h2-27,39-42,45H,28H2,1H3/t39-,40-,41+,42-,45+/m1/s1.

What are the key properties of [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate?

[(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate has a molecular weight of 842.72 g/mol, XLogP of 7.86, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R,6S)-5-benzoyloxy-3,4-bis[bis(4-fluorophenyl)phosphanyloxy]-6-methoxyoxan-2-yl]methyl benzoate is sourced from PubChem (CID 10748094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).