3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

C21H26O6P2 — CID 23546493

IUPAC3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCC(c1ccccc1)P1(=O)OCC2(CO1)COP(=O)(C(C)c1ccccc1)OC2
InChIInChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)28(22)24-13-21(14-25-28)15-26-29(23,27-16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyDQDPMPURZIOBCF-UHFFFAOYSA-N
MW436.38 g/mol
LogP5.97
Rot. Bonds4

About 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide

3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (PubChem CID 23546493) has the molecular formula C21H26O6P2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.

Molecular Properties

Compound Name3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
PubChem CID23546493
Molecular FormulaC21H26O6P2
Molecular Weight436.38 g/mol
Exact Mass436.12
IUPAC Name3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCC(c1ccccc1)P1(=O)OCC2(CO1)COP(=O)(C(C)c1ccccc1)OC2
InChIInChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)28(22)24-13-21(14-25-28)15-26-29(23,27-16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyDQDPMPURZIOBCF-UHFFFAOYSA-N
XLogP5.97
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Phosphonic acid, P,P'-(1,4-phenylenebis(methylene))bis-, P,P,P',P'-tetraethyl ester
CID 78303
Diethyl P-(1-phenylethyl)phosphonate
CID 99789
2,4,8,10-Tetraoxa-3,9-diphosphaspiro(5.5)undecane, 3,9-bis(phenylmethyl)-, 3,9-dioxide
CID 88587
2,2-Bis(diethoxyphosphoryl)vinylbenzene
CID 421450
2,2-Bis(dimethoxyphosphoryl)ethylbenzene
CID 10125730
2,2-Bis(diethoxyphosphoryl)ethylbenzene
CID 10150458
4,4-Bis(diethoxyphosphoryl)butylbenzene
CID 10150860
4,4-Bis(dimethoxyphosphoryl)butylbenzene
CID 10308932
Tetraethyl ((1,1'-biphenyl)-4,4'-diylbis(methylene))bis(phosphonate)
CID 635132
2,4,8,10-Tetraoxa-3,9-diphosphaspiro[5.5]undecane, 3,9-diphenyl-, 3,9-dioxide
CID 101092
1,3,2-Dioxaphosphorinane, 5,5-dimethyl-2-(phenylmethyl)-, 2-oxide
CID 85084
3,3-Bis(dimethoxyphosphoryl)propylbenzene
CID 10193449

Frequently Asked Questions

What is the IUPAC name of 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The IUPAC name of 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (CID 23546493) is 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.
What is the SMILES notation for 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The canonical SMILES for 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is CC(c1ccccc1)P1(=O)OCC2(CO1)COP(=O)(C(C)c1ccccc1)OC2.
What is the InChIKey of 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The InChIKey is DQDPMPURZIOBCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)28(22)24-13-21(14-25-28)15-26-29(23,27-16-21)18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3.
What are the key properties of 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide has a molecular weight of 436.38 g/mol, XLogP of 5.97, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(1-phenylethyl)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is sourced from PubChem (CID 23546493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).