3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C37H58O6P2 — CID 130297263

IUPAC3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)Cc1cccc(CC(C)(C)C)c1OP1OCC2(CO1)COP(Oc1c(CC(C)(C)C)cccc1CC(C)(C)C)OC2
InChIInChI=1S/C37H58O6P2/c1-33(2,3)19-27-15-13-16-28(20-34(4,5)6)31(27)42-44-38-23-37(24-39-44)25-40-45(41-26-37)43-32-29(21-35(7,8)9)17-14-18-30(32)22-36(10,11)12/h13-18H,19-26H2,1-12H3
InChIKeyNFMLYJQAKIDKOS-UHFFFAOYSA-N
MW660.81 g/mol
LogP11.03
Rot. Bonds8

About 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 130297263) has the molecular formula C37H58O6P2 and a molecular weight of 660.81 g/mol. Its IUPAC name is 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID130297263
Molecular FormulaC37H58O6P2
Molecular Weight660.81 g/mol
Exact Mass660.37
IUPAC Name3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCC(C)(C)Cc1cccc(CC(C)(C)C)c1OP1OCC2(CO1)COP(Oc1c(CC(C)(C)C)cccc1CC(C)(C)C)OC2
InChIInChI=1S/C37H58O6P2/c1-33(2,3)19-27-15-13-16-28(20-34(4,5)6)31(27)42-44-38-23-37(24-39-44)25-40-45(41-26-37)43-32-29(21-35(7,8)9)17-14-18-30(32)22-36(10,11)12/h13-18H,19-26H2,1-12H3
InChIKeyNFMLYJQAKIDKOS-UHFFFAOYSA-N
XLogP11.03
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.81
LogP ≤ 511.03
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[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 130297263) is 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is CC(C)(C)Cc1cccc(CC(C)(C)C)c1OP1OCC2(CO1)COP(Oc1c(CC(C)(C)C)cccc1CC(C)(C)C)OC2.
What is the InChIKey of 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is NFMLYJQAKIDKOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H58O6P2/c1-33(2,3)19-27-15-13-16-28(20-34(4,5)6)31(27)42-44-38-23-37(24-39-44)25-40-45(41-26-37)43-32-29(21-35(7,8)9)17-14-18-30(32)22-36(10,11)12/h13-18H,19-26H2,1-12H3.
What are the key properties of 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 660.81 g/mol, XLogP of 11.03, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis[2,6-bis(2,2-dimethylpropyl)phenoxy]-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 130297263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).