dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate

C55H56O12P2 — CID 16744353

About dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate

dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate (PubChem CID 16744353) has the molecular formula C55H56O12P2 and a molecular weight of 970.99 g/mol. Its IUPAC name is dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
• PubChem CID: 16744353
• Molecular Formula: C55H56O12P2
• Molecular Weight: 970.99 g/mol
• Exact Mass: 970.32
• IUPAC Name: dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate
• SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C55H56O12P2/c56-50-51(59-36-43-22-8-1-9-23-43)53(60-37-44-24-10-2-11-25-44)55(67-69(58,64-41-48-32-18-6-19-33-48)65-42-49-34-20-7-21-35-49)54(61-38-45-26-12-3-13-27-45)52(50)66-68(57,62-39-46-28-14-4-15-29-46)63-40-47-30-16-5-17-31-47/h1-35,50-56H,36-42H2/t50-,51-,52+,53-,54-,55-/m1/s1
• InChIKey: JNHCUYBDYYENRD-GCZOZYPFSA-N
• XLogP: 11.97
• TPSA: 137.44 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 25
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	970.99
LogP ≤ 5	11.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate?

The IUPAC name of dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate (CID 16744353) is dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate.

What is the SMILES notation for dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate?

The canonical SMILES for dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate is O=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H]1OCc1ccccc1.

What is the InChIKey of dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate?

The InChIKey is JNHCUYBDYYENRD-GCZOZYPFSA-N. The full InChI is InChI=1S/C55H56O12P2/c56-50-51(59-36-43-22-8-1-9-23-43)53(60-37-44-24-10-2-11-25-44)55(67-69(58,64-41-48-32-18-6-19-33-48)65-42-49-34-20-7-21-35-49)54(61-38-45-26-12-3-13-27-45)52(50)66-68(57,62-39-46-28-14-4-15-29-46)63-40-47-30-16-5-17-31-47/h1-35,50-56H,36-42H2/t50-,51-,52+,53-,54-,55-/m1/s1.

What are the key properties of dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate?

dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate has a molecular weight of 970.99 g/mol, XLogP of 11.97, 25 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [(1R,2R,3S,4R,5R,6R)-3-bis(phenylmethoxy)phosphoryloxy-4-hydroxy-2,5,6-tris(phenylmethoxy)cyclohexyl] phosphate is sourced from PubChem (CID 16744353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).