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

C48H45O10P — CID 101202495

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

[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (PubChem CID 101202495) has the molecular formula C48H45O10P and a molecular weight of 812.85 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
• PubChem CID: 101202495
• Molecular Formula: C48H45O10P
• Molecular Weight: 812.85 g/mol
• Exact Mass: 812.28
• IUPAC Name: [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate
• SMILES: O=C(OC[C@H]1O[C@H](OP(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1
• InChI: InChI=1S/C48H45O10P/c49-46(40-27-15-5-16-28-40)53-35-42-43(57-47(50)41-29-17-6-18-30-41)44(51-31-36-19-7-1-8-20-36)45(52-32-37-21-9-2-10-22-37)48(56-42)58-59(54-33-38-23-11-3-12-24-38)55-34-39-25-13-4-14-26-39/h1-30,42-45,48H,31-35H2/t42-,43+,44+,45-,48-/m1/s1
• InChIKey: GUJUFZOHCZGITE-RIYTZZJKSA-N
• XLogP: 9.64
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.85
LogP ≤ 5	9.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate (CID 101202495) is [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate.

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

The canonical SMILES for [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is O=C(OC[C@H]1O[C@H](OP(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@H]1OC(=O)c1ccccc1)c1ccccc1.

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

The InChIKey is GUJUFZOHCZGITE-RIYTZZJKSA-N. The full InChI is InChI=1S/C48H45O10P/c49-46(40-27-15-5-16-28-40)53-35-42-43(57-47(50)41-29-17-6-18-30-41)44(51-31-36-19-7-1-8-20-36)45(52-32-37-21-9-2-10-22-37)48(56-42)58-59(54-33-38-23-11-3-12-24-38)55-34-39-25-13-4-14-26-39/h1-30,42-45,48H,31-35H2/t42-,43+,44+,45-,48-/m1/s1.

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

[(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate has a molecular weight of 812.85 g/mol, XLogP of 9.64, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6R)-3-benzoyloxy-6-bis(phenylmethoxy)phosphanyloxy-4,5-bis(phenylmethoxy)oxan-2-yl]methyl benzoate is sourced from PubChem (CID 101202495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).