[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate

C50H51O14P — CID 71722596

About [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate

[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate (PubChem CID 71722596) has the molecular formula C50H51O14P and a molecular weight of 906.92 g/mol. Its IUPAC name is [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate
• PubChem CID: 71722596
• Molecular Formula: C50H51O14P
• Molecular Weight: 906.92 g/mol
• Exact Mass: 906.30
• IUPAC Name: [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate
• SMILES: CCCCOP(=O)(OCCCC)O[C@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1
• InChI: InChI=1S/C50H51O14P/c1-3-5-30-58-65(55,59-31-6-4-2)64-49-45(63-48(53)36-24-14-9-15-25-36)44(62-47(52)35-22-12-8-13-23-35)43(61-46(51)34-20-10-7-11-21-34)42(60-49)33-57-50(54)56-32-41-39-28-18-16-26-37(39)38-27-17-19-29-40(38)41/h7-29,41-45,49H,3-6,30-33H2,1-2H3/t42-,43-,44+,45+,49-/m1/s1
• InChIKey: XEDHVKKIOKQSEG-NAWIVXLJSA-N
• XLogP: 10.11
• TPSA: 168.42 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.92
LogP ≤ 5	10.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The IUPAC name of [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate (CID 71722596) is [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate.

What is the SMILES notation for [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The canonical SMILES for [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate is CCCCOP(=O)(OCCCC)O[C@H]1O[C@H](COC(=O)OCC2c3ccccc3-c3ccccc32)[C@@H](OC(=O)c2ccccc2)[C@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1.

What is the InChIKey of [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate?

The InChIKey is XEDHVKKIOKQSEG-NAWIVXLJSA-N. The full InChI is InChI=1S/C50H51O14P/c1-3-5-30-58-65(55,59-31-6-4-2)64-49-45(63-48(53)36-24-14-9-15-25-36)44(62-47(52)35-22-12-8-13-23-35)43(61-46(51)34-20-10-7-11-21-34)42(60-49)33-57-50(54)56-32-41-39-28-18-16-26-37(39)38-27-17-19-29-40(38)41/h7-29,41-45,49H,3-6,30-33H2,1-2H3/t42-,43-,44+,45+,49-/m1/s1.

What are the key properties of [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate?

[(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate has a molecular weight of 906.92 g/mol, XLogP of 10.11, 20 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5S,6R)-4,5-dibenzoyloxy-6-dibutoxyphosphoryloxy-2-(9H-fluoren-9-ylmethoxycarbonyloxymethyl)oxan-3-yl] benzoate is sourced from PubChem (CID 71722596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).