4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol

C28H33O7P — CID 155936928

About 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol

4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol (PubChem CID 155936928) has the molecular formula C28H33O7P and a molecular weight of 512.54 g/mol. Its IUPAC name is 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol.

Molecular Properties

• Compound Name: 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol
• PubChem CID: 155936928
• Molecular Formula: C28H33O7P
• Molecular Weight: 512.54 g/mol
• Exact Mass: 512.20
• IUPAC Name: 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol
• SMILES: C[C@H]1COc2ccccc2P(=O)(c2ccc(O)cc2)c2ccccc2OC[C@H](C)OCCOCCO1
• InChI: InChI=1S/C28H33O7P/c1-21-19-34-25-7-3-5-9-27(25)36(30,24-13-11-23(29)12-14-24)28-10-6-4-8-26(28)35-20-22(2)33-18-16-31-15-17-32-21/h3-14,21-22,29H,15-20H2,1-2H3/t21-,22-/m0/s1
• InChIKey: MOVYHYXMUFTVCU-VXKWHMMOSA-N
• XLogP: 3.63
• TPSA: 83.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 1
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.54
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol?

The IUPAC name of 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol (CID 155936928) is 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol.

What is the SMILES notation for 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol?

The canonical SMILES for 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol is C[C@H]1COc2ccccc2P(=O)(c2ccc(O)cc2)c2ccccc2OC[C@H](C)OCCOCCO1.

What is the InChIKey of 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol?

The InChIKey is MOVYHYXMUFTVCU-VXKWHMMOSA-N. The full InChI is InChI=1S/C28H33O7P/c1-21-19-34-25-7-3-5-9-27(25)36(30,24-13-11-23(29)12-14-24)28-10-6-4-8-26(28)35-20-22(2)33-18-16-31-15-17-32-21/h3-14,21-22,29H,15-20H2,1-2H3/t21-,22-/m0/s1.

What are the key properties of 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol?

4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol has a molecular weight of 512.54 g/mol, XLogP of 3.63, 1 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11S,19S)-11,19-dimethyl-2-oxo-9,12,15,18,21-pentaoxa-2λ5-phosphatricyclo[20.4.0.03,8]hexacosa-1(26),3,5,7,22,24-hexaen-2-yl]phenol is sourced from PubChem (CID 155936928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).