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

C48H50O12P2 — CID 10629497

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

dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate (PubChem CID 10629497) has the molecular formula C48H50O12P2 and a molecular weight of 880.86 g/mol. Its IUPAC name is dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate.

Molecular Properties

• Compound Name: dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
• PubChem CID: 10629497
• Molecular Formula: C48H50O12P2
• Molecular Weight: 880.86 g/mol
• Exact Mass: 880.28
• IUPAC Name: dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate
• SMILES: O=P(OCc1ccccc1)(OCc1ccccc1)O[C@@H]1[C@H](OP(=O)(OCc2ccccc2)OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](O)[C@H](O)[C@H]1OCc1ccccc1
• InChI: InChI=1S/C48H50O12P2/c49-43-44(50)46(54-32-38-21-9-2-10-22-38)48(60-62(52,57-35-41-27-15-5-16-28-41)58-36-42-29-17-6-18-30-42)47(45(43)53-31-37-19-7-1-8-20-37)59-61(51,55-33-39-23-11-3-12-24-39)56-34-40-25-13-4-14-26-40/h1-30,43-50H,31-36H2/t43-,44-,45+,46+,47-,48+/m0/s1
• InChIKey: QFIUZRAOUVFZRW-VTMSEVDRSA-N
• XLogP: 9.75
• TPSA: 148.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 22
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	880.86
LogP ≤ 5	9.75
H-Bond Donors ≤ 5	2
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,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate?

The IUPAC name of dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate (CID 10629497) is dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate.

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

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

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

The InChIKey is QFIUZRAOUVFZRW-VTMSEVDRSA-N. The full InChI is InChI=1S/C48H50O12P2/c49-43-44(50)46(54-32-38-21-9-2-10-22-38)48(60-62(52,57-35-41-27-15-5-16-28-41)58-36-42-29-17-6-18-30-42)47(45(43)53-31-37-19-7-1-8-20-37)59-61(51,55-33-39-23-11-3-12-24-39)56-34-40-25-13-4-14-26-40/h1-30,43-50H,31-36H2/t43-,44-,45+,46+,47-,48+/m0/s1.

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

dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate has a molecular weight of 880.86 g/mol, XLogP of 9.75, 22 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl [(1R,2S,3R,4S,5S,6R)-2-bis(phenylmethoxy)phosphoryloxy-4,5-dihydroxy-3,6-bis(phenylmethoxy)cyclohexyl] phosphate is sourced from PubChem (CID 10629497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).