(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol

C33H30NO2P — CID 11038440

About (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol

(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol (PubChem CID 11038440) has the molecular formula C33H30NO2P and a molecular weight of 503.58 g/mol. Its IUPAC name is (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol.

Molecular Properties

• Compound Name: (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
• PubChem CID: 11038440
• Molecular Formula: C33H30NO2P
• Molecular Weight: 503.58 g/mol
• Exact Mass: 503.20
• IUPAC Name: (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol
• SMILES: O=[P@]1(c2ccccc2)C2=C[C@H]([C@H](O)c3ccccc3)C=C[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1
• InChI: InChI=1S/C33H30NO2P/c35-33(27-17-9-3-10-18-27)28-21-22-30-31(23-28)37(36,29-19-11-4-12-20-29)34(24-25-13-5-1-6-14-25)32(30)26-15-7-2-8-16-26/h1-23,28,30,32-33,35H,24H2/t28-,30+,32-,33-,37-/m1/s1
• InChIKey: SEIANYLZVFWKPT-HEPPQQCMSA-N
• XLogP: 7.27
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.58
LogP ≤ 5	7.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?

The IUPAC name of (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol (CID 11038440) is (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol.

What is the SMILES notation for (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?

The canonical SMILES for (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol is O=[P@]1(c2ccccc2)C2=C[C@H]([C@H](O)c3ccccc3)C=C[C@@H]2[C@@H](c2ccccc2)N1Cc1ccccc1.

What is the InChIKey of (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?

The InChIKey is SEIANYLZVFWKPT-HEPPQQCMSA-N. The full InChI is InChI=1S/C33H30NO2P/c35-33(27-17-9-3-10-18-27)28-21-22-30-31(23-28)37(36,29-19-11-4-12-20-29)34(24-25-13-5-1-6-14-25)32(30)26-15-7-2-8-16-26/h1-23,28,30,32-33,35H,24H2/t28-,30+,32-,33-,37-/m1/s1.

What are the key properties of (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol?

(S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol has a molecular weight of 503.58 g/mol, XLogP of 7.27, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (S)-[(1R,3S,3aR,6R)-2-benzyl-1-oxo-1,3-diphenyl-3a,6-dihydro-3H-2,1λ5-benzazaphosphol-6-yl]-phenylmethanol is sourced from PubChem (CID 11038440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).