4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one

C65H42O27P6 — CID 159771980

About 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one

4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one (PubChem CID 159771980) has the molecular formula C65H42O27P6 and a molecular weight of 1440.87 g/mol. Its IUPAC name is 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one.

Molecular Properties

• Compound Name: 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one
• PubChem CID: 159771980
• Molecular Formula: C65H42O27P6
• Molecular Weight: 1440.87 g/mol
• Exact Mass: 1440.03
• IUPAC Name: 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one
• SMILES: Cc1cccc2c1OP(OC(=O)c1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O.Cc1cccc2c1OP(Oc1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O.O=C1OP(OCCOP2OC(=O)c3cc4ccccc4cc3O2)Oc2ccccc21
• InChI: InChI=1S/C23H14O10P2.C22H14O9P2.C20H14O8P2/c1-13-5-4-7-17-19(13)29-35(33-23(17)27)31-21(25)15-11-9-14(10-12-15)20(24)30-34-28-18-8-3-2-6-16(18)22(26)32-34;1-13-5-4-7-17-19(13)28-32(31-22(17)25)26-15-11-9-14(10-12-15)20(23)29-33-27-18-8-3-2-6-16(18)21(24)30-33;21-19-15-7-3-4-8-17(15)25-29(27-19)23-9-10-24-30-26-18-12-14-6-2-1-5-13(14)11-16(18)20(22)28-30/h2-12H,1H3;2-12H,1H3;1-8,11-12H,9-10H2
• InChIKey: NGFQLKMLEOPGOH-UHFFFAOYSA-N
• XLogP: 15.87
• TPSA: 319.77 Ų
• H-Bond Acceptors: 27
• Rotatable Bonds: 13
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1440.87
LogP ≤ 5	15.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one?

The IUPAC name of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one (CID 159771980) is 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one.

What is the SMILES notation for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one?

The canonical SMILES for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one is Cc1cccc2c1OP(OC(=O)c1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O.Cc1cccc2c1OP(Oc1ccc(C(=O)OP3OC(=O)c4ccccc4O3)cc1)OC2=O.O=C1OP(OCCOP2OC(=O)c3cc4ccccc4cc3O2)Oc2ccccc21.

What is the InChIKey of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one?

The InChIKey is NGFQLKMLEOPGOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14O10P2.C22H14O9P2.C20H14O8P2/c1-13-5-4-7-17-19(13)29-35(33-23(17)27)31-21(25)15-11-9-14(10-12-15)20(24)30-34-28-18-8-3-2-6-16(18)22(26)32-34;1-13-5-4-7-17-19(13)28-32(31-22(17)25)26-15-11-9-14(10-12-15)20(23)29-33-27-18-8-3-2-6-16(18)21(24)30-33;21-19-15-7-3-4-8-17(15)25-29(27-19)23-9-10-24-30-26-18-12-14-6-2-1-5-13(14)11-16(18)20(22)28-30/h2-12H,1H3;2-12H,1H3;1-8,11-12H,9-10H2.

What are the key properties of 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one?

4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one has a molecular weight of 1440.87 g/mol, XLogP of 15.87, 13 rotatable bonds, 0 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for 4-O-(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 1-O-(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) benzene-1,4-dicarboxylate;(4-oxo-1,3,2-benzodioxaphosphinin-2-yl) 4-[(8-methyl-4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]benzoate;2-[2-[(4-oxo-1,3,2-benzodioxaphosphinin-2-yl)oxy]ethoxy]benzo[g][1,3,2]benzodioxaphosphinin-4-one is sourced from PubChem (CID 159771980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).