3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

C23H30O6P2 — CID 139977734

IUPAC3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCc1ccccc1CCP1(=O)OCC2(CO1)COP(=O)(CCc1ccccc1C)OC2
InChIInChI=1S/C23H30O6P2/c1-19-7-3-5-9-21(19)11-13-30(24)26-15-23(16-27-30)17-28-31(25,29-18-23)14-12-22-10-6-4-8-20(22)2/h3-10H,11-18H2,1-2H3
InChIKeySMFZXENDUKNKMN-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.55
Rot. Bonds6

About 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (PubChem CID 139977734) has the molecular formula C23H30O6P2 and a molecular weight of 464.44 g/mol. Its IUPAC name is 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.

Molecular Properties

Compound Name3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
PubChem CID139977734
Molecular FormulaC23H30O6P2
Molecular Weight464.44 g/mol
Exact Mass464.15
IUPAC Name3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCc1ccccc1CCP1(=O)OCC2(CO1)COP(=O)(CCc1ccccc1C)OC2
InChIInChI=1S/C23H30O6P2/c1-19-7-3-5-9-21(19)11-13-30(24)26-15-23(16-27-30)17-28-31(25,29-18-23)14-12-22-10-6-4-8-20(22)2/h3-10H,11-18H2,1-2H3
InChIKeySMFZXENDUKNKMN-UHFFFAOYSA-N
XLogP5.55
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-methyl-2-[18-(2-methylphenyl)octadecyl]benzene
CID 22919877
3-(2-methylphenyl)propanal
CID 15191870
CID 57429570
CID 57429570
CID 140700178
CID 140700178
1,5-bis(2-methylphenyl)pentan-3-one
CID 15191871
3-(2-methylphenyl)propan-1-one;zirconium
CID 174314352
3-(2-methylphenyl)propan-1-one;yttrium(3+)
CID 23600133
ethane;2-(2-methylphenyl)ethanamine
CID 91237349
zinc 1-(2-iodoethyl)-2-methylbenzene
CID 18402556
2-(2-methylphenyl)ethylazanium chloride
CID 21115517
2-methyl-2-[(2-methylphenyl)methyl]-1,3-dihydroisoindol-2-ium bromide
CID 135051106
4-[3-(2-methylphenyl)propyl]piperidine
CID 54301052

Frequently Asked Questions

What is the IUPAC name of 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The IUPAC name of 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (CID 139977734) is 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.
What is the SMILES notation for 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The canonical SMILES for 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is Cc1ccccc1CCP1(=O)OCC2(CO1)COP(=O)(CCc1ccccc1C)OC2.
What is the InChIKey of 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The InChIKey is SMFZXENDUKNKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30O6P2/c1-19-7-3-5-9-21(19)11-13-30(24)26-15-23(16-27-30)17-28-31(25,29-18-23)14-12-22-10-6-4-8-20(22)2/h3-10H,11-18H2,1-2H3.
What are the key properties of 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide has a molecular weight of 464.44 g/mol, XLogP of 5.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2-(2-methylphenyl)ethyl]-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is sourced from PubChem (CID 139977734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).