(4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole

C24H30NO3P — CID 160946046

About (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole

(4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole (PubChem CID 160946046) has the molecular formula C24H30NO3P and a molecular weight of 411.48 g/mol. Its IUPAC name is (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole.

Molecular Properties

• Compound Name: (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
• PubChem CID: 160946046
• Molecular Formula: C24H30NO3P
• Molecular Weight: 411.48 g/mol
• Exact Mass: 411.20
• IUPAC Name: (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole
• SMILES: COc1cccc2c1[P@@](C(C)(C)C)[C@@H](C(C)(C)C1=N[C@H](c3ccccc3)CO1)O2
• InChI: InChI=1S/C24H30NO3P/c1-23(2,3)29-20-18(26-6)13-10-14-19(20)28-22(29)24(4,5)21-25-17(15-27-21)16-11-8-7-9-12-16/h7-14,17,22H,15H2,1-6H3/t17-,22-,29+/m0/s1
• InChIKey: SVCUEDIQMCUIBT-PJIBRIFLSA-N
• XLogP: 5.52
• TPSA: 40.05 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	411.48
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?

The IUPAC name of (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole (CID 160946046) is (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole.

What is the SMILES notation for (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?

The canonical SMILES for (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole is COc1cccc2c1[P@@](C(C)(C)C)[C@@H](C(C)(C)C1=N[C@H](c3ccccc3)CO1)O2.

What is the InChIKey of (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?

The InChIKey is SVCUEDIQMCUIBT-PJIBRIFLSA-N. The full InChI is InChI=1S/C24H30NO3P/c1-23(2,3)29-20-18(26-6)13-10-14-19(20)28-22(29)24(4,5)21-25-17(15-27-21)16-11-8-7-9-12-16/h7-14,17,22H,15H2,1-6H3/t17-,22-,29+/m0/s1.

What are the key properties of (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole?

(4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole has a molecular weight of 411.48 g/mol, XLogP of 5.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-2-[2-[(2S,3R)-3-tert-butyl-4-methoxy-2H-1,3-benzoxaphosphol-2-yl]propan-2-yl]-4-phenyl-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 160946046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).