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

C13H28O12P4 — CID 163406125

IUPAC3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCOP(=O)(CCP1(=O)OCC2(CO1)COP(=O)(CCP(=O)(OC)OC)OC2)OC
InChIInChI=1S/C13H28O12P4/c1-18-26(14,19-2)5-7-28(16)22-9-13(10-23-28)11-24-29(17,25-12-13)8-6-27(15,20-3)21-4/h5-12H2,1-4H3
InChIKeyVCWVFXKZUBZBDS-UHFFFAOYSA-N
MW500.25 g/mol
LogP3.42
Rot. Bonds10

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

3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (PubChem CID 163406125) has the molecular formula C13H28O12P4 and a molecular weight of 500.25 g/mol. Its IUPAC name is 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.

Molecular Properties

Compound Name3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
PubChem CID163406125
Molecular FormulaC13H28O12P4
Molecular Weight500.25 g/mol
Exact Mass500.05
IUPAC Name3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCOP(=O)(CCP1(=O)OCC2(CO1)COP(=O)(CCP(=O)(OC)OC)OC2)OC
InChIInChI=1S/C13H28O12P4/c1-18-26(14,19-2)5-7-28(16)22-9-13(10-23-28)11-24-29(17,25-12-13)8-6-27(15,20-3)21-4/h5-12H2,1-4H3
InChIKeyVCWVFXKZUBZBDS-UHFFFAOYSA-N
XLogP3.42
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.25
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The IUPAC name of 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (CID 163406125) is 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.
What is the SMILES notation for 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The canonical SMILES for 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is COP(=O)(CCP1(=O)OCC2(CO1)COP(=O)(CCP(=O)(OC)OC)OC2)OC.
What is the InChIKey of 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The InChIKey is VCWVFXKZUBZBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H28O12P4/c1-18-26(14,19-2)5-7-28(16)22-9-13(10-23-28)11-24-29(17,25-12-13)8-6-27(15,20-3)21-4/h5-12H2,1-4H3.
What are the key properties of 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide has a molecular weight of 500.25 g/mol, XLogP of 3.42, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(2-dimethoxyphosphorylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is sourced from PubChem (CID 163406125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).