3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

C54H54O24P6 — CID 10855283

IUPAC3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
SMILESO=P1(OC2C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
InChIInChI=1S/C54H54O24P6/c55-79(61-25-37-13-1-2-14-38(37)26-62-79)73-49-50(74-80(56)63-27-39-15-3-4-16-40(39)28-64-80)52(76-82(58)67-31-43-19-7-8-20-44(43)32-68-82)54(78-84(60)71-35-47-23-11-12-24-48(47)36-72-84)53(77-83(59)69-33-45-21-9-10-22-46(45)34-70-83)51(49)75-81(57)65-29-41-17-5-6-18-42(41)30-66-81/h1-24,49-54H,25-36H2
InChIKeyCSRABBUWVKOADV-UHFFFAOYSA-N
MW1272.85 g/mol
LogP13.44
Rot. Bonds12

About 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide

3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (PubChem CID 10855283) has the molecular formula C54H54O24P6 and a molecular weight of 1272.85 g/mol. Its IUPAC name is 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.

Molecular Properties

Compound Name3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
PubChem CID10855283
Molecular FormulaC54H54O24P6
Molecular Weight1272.85 g/mol
Exact Mass1272.14
IUPAC Name3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide
SMILESO=P1(OC2C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1
InChIInChI=1S/C54H54O24P6/c55-79(61-25-37-13-1-2-14-38(37)26-62-79)73-49-50(74-80(56)63-27-39-15-3-4-16-40(39)28-64-80)52(76-82(58)67-31-43-19-7-8-20-44(43)32-68-82)54(78-84(60)71-35-47-23-11-12-24-48(47)36-72-84)53(77-83(59)69-33-45-21-9-10-22-46(45)34-70-83)51(49)75-81(57)65-29-41-17-5-6-18-42(41)30-66-81/h1-24,49-54H,25-36H2
InChIKeyCSRABBUWVKOADV-UHFFFAOYSA-N
XLogP13.44
TPSA268.56 Ų
H-Bond Donors
H-Bond Acceptors24
Rotatable Bonds12
Heavy Atoms84
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001272.85
LogP ≤ 513.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The IUPAC name of 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide (CID 10855283) is 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide.
What is the SMILES notation for 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The canonical SMILES for 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is O=P1(OC2C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C(OP3(=O)OCc4ccccc4CO3)C2OP2(=O)OCc3ccccc3CO2)OCc2ccccc2CO1.
What is the InChIKey of 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
The InChIKey is CSRABBUWVKOADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H54O24P6/c55-79(61-25-37-13-1-2-14-38(37)26-62-79)73-49-50(74-80(56)63-27-39-15-3-4-16-40(39)28-64-80)52(76-82(58)67-31-43-19-7-8-20-44(43)32-68-82)54(78-84(60)71-35-47-23-11-12-24-48(47)36-72-84)53(77-83(59)69-33-45-21-9-10-22-46(45)34-70-83)51(49)75-81(57)65-29-41-17-5-6-18-42(41)30-66-81/h1-24,49-54H,25-36H2.
What are the key properties of 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide?
3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide has a molecular weight of 1272.85 g/mol, XLogP of 13.44, 12 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2,3,4,5,6-pentakis[(3-oxo-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepin-3-yl)oxy]cyclohexyl]oxy-1,5-dihydro-2,4,3lambda5-benzodioxaphosphepine 3-oxide is sourced from PubChem (CID 10855283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).