6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide

C17H18O7P2 — CID 176957576

About 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide

6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide (PubChem CID 176957576) has the molecular formula C17H18O7P2 and a molecular weight of 396.27 g/mol. Its IUPAC name is 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide.

Molecular Properties

• Compound Name: 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide
• PubChem CID: 176957576
• Molecular Formula: C17H18O7P2
• Molecular Weight: 396.27 g/mol
• Exact Mass: 396.05
• IUPAC Name: 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide
• SMILES: CC1(COP2(=O)Oc3ccccc3-c3ccccc32)COP(=O)(O)OC1
• InChI: InChI=1S/C17H18O7P2/c1-17(11-22-26(19,20)23-12-17)10-21-25(18)16-9-5-3-7-14(16)13-6-2-4-8-15(13)24-25/h2-9H,10-12H2,1H3,(H,19,20)
• InChIKey: MECNIZMJPIBJRU-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 91.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.27
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The IUPAC name of 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide (CID 176957576) is 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide.

What is the SMILES notation for 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The canonical SMILES for 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide is CC1(COP2(=O)Oc3ccccc3-c3ccccc32)COP(=O)(O)OC1.

What is the InChIKey of 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

The InChIKey is MECNIZMJPIBJRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O7P2/c1-17(11-22-26(19,20)23-12-17)10-21-25(18)16-9-5-3-7-14(16)13-6-2-4-8-15(13)24-25/h2-9H,10-12H2,1H3,(H,19,20).

What are the key properties of 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide?

6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide has a molecular weight of 396.27 g/mol, XLogP of 3.73, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-hydroxy-5-methyl-2-oxo-1,3,2λ5-dioxaphosphinan-5-yl)methoxy]benzo[c][2,1]benzoxaphosphinine 6-oxide is sourced from PubChem (CID 176957576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).