[(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate

C46H50BrO10P — CID 10795731

About [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate

[(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate (PubChem CID 10795731) has the molecular formula C46H50BrO10P and a molecular weight of 873.77 g/mol. Its IUPAC name is [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate.

Molecular Properties

• Compound Name: [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate
• PubChem CID: 10795731
• Molecular Formula: C46H50BrO10P
• Molecular Weight: 873.77 g/mol
• Exact Mass: 872.23
• IUPAC Name: [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate
• SMILES: CCOP(=O)(OCC)[C@@H](C[C@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OC(=O)c1ccc(Br)cc1
• InChI: InChI=1S/C46H50BrO10P/c1-3-54-58(49,55-4-2)41(57-45(48)38-25-27-39(47)28-26-38)29-40-42(50-30-34-17-9-5-10-18-34)43(51-31-35-19-11-6-12-20-35)44(52-32-36-21-13-7-14-22-36)46(56-40)53-33-37-23-15-8-16-24-37/h5-28,40-44,46H,3-4,29-33H2,1-2H3/t40-,41+,42-,43+,44-,46-/m1/s1
• InChIKey: ODNRBHQVLSJSHS-SZBPRHEKSA-N
• XLogP: 10.29
• TPSA: 107.98 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 21
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	873.77
LogP ≤ 5	10.29
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 [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate?

The IUPAC name of [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate (CID 10795731) is [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate.

What is the SMILES notation for [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate?

The canonical SMILES for [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate is CCOP(=O)(OCC)[C@@H](C[C@H]1O[C@@H](OCc2ccccc2)[C@H](OCc2ccccc2)[C@@H](OCc2ccccc2)[C@@H]1OCc1ccccc1)OC(=O)c1ccc(Br)cc1.

What is the InChIKey of [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate?

The InChIKey is ODNRBHQVLSJSHS-SZBPRHEKSA-N. The full InChI is InChI=1S/C46H50BrO10P/c1-3-54-58(49,55-4-2)41(57-45(48)38-25-27-39(47)28-26-38)29-40-42(50-30-34-17-9-5-10-18-34)43(51-31-35-19-11-6-12-20-35)44(52-32-36-21-13-7-14-22-36)46(56-40)53-33-37-23-15-8-16-24-37/h5-28,40-44,46H,3-4,29-33H2,1-2H3/t40-,41+,42-,43+,44-,46-/m1/s1.

What are the key properties of [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate?

[(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate has a molecular weight of 873.77 g/mol, XLogP of 10.29, 21 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S)-1-diethoxyphosphoryl-2-[(2R,3R,4S,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)oxan-2-yl]ethyl] 4-bromobenzoate is sourced from PubChem (CID 10795731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).