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

C21H26O6P2 — CID 87909825

IUPAC3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(OP1OCC2(CO1)COP(OC(C)c1ccccc1)OC2)c1ccccc1
InChIInChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)26-28-22-13-21(14-23-28)15-24-29(25-16-21)27-18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyYPNFXILVDBCCMZ-UHFFFAOYSA-N
MW436.38 g/mol
LogP6.08
Rot. Bonds6

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

3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 87909825) has the molecular formula C21H26O6P2 and a molecular weight of 436.38 g/mol. Its IUPAC name is 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID87909825
Molecular FormulaC21H26O6P2
Molecular Weight436.38 g/mol
Exact Mass436.12
IUPAC Name3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(OP1OCC2(CO1)COP(OC(C)c1ccccc1)OC2)c1ccccc1
InChIInChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)26-28-22-13-21(14-23-28)15-24-29(25-16-21)27-18(2)20-11-7-4-8-12-20/h3-12,17-18H,13-16H2,1-2H3
InChIKeyYPNFXILVDBCCMZ-UHFFFAOYSA-N
XLogP6.08
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 56.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 87909825) is 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(OP1OCC2(CO1)COP(OC(C)c1ccccc1)OC2)c1ccccc1.
What is the InChIKey of 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is YPNFXILVDBCCMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26O6P2/c1-17(19-9-5-3-6-10-19)26-28-22-13-21(14-23-28)15-24-29(25-16-21)27-18(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-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 436.38 g/mol, XLogP of 6.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(1-phenylethoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 87909825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).