3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C27H38O6P2 — CID 175385087

IUPAC3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCc1cc(C(C)(C)C)c(OP2OCC3(COP(OCc4ccccc4)OC3)CO2)c(C(C)(C)C)c1
InChIInChI=1S/C27H38O6P2/c1-20-13-22(25(2,3)4)24(23(14-20)26(5,6)7)33-35-31-18-27(19-32-35)16-29-34(30-17-27)28-15-21-11-9-8-10-12-21/h8-14H,15-19H2,1-7H3
InChIKeyAOIIAMVSQOBJDZ-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.72
Rot. Bonds5

About 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 175385087) has the molecular formula C27H38O6P2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID175385087
Molecular FormulaC27H38O6P2
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCc1cc(C(C)(C)C)c(OP2OCC3(COP(OCc4ccccc4)OC3)CO2)c(C(C)(C)C)c1
InChIInChI=1S/C27H38O6P2/c1-20-13-22(25(2,3)4)24(23(14-20)26(5,6)7)33-35-31-18-27(19-32-35)16-29-34(30-17-27)28-15-21-11-9-8-10-12-21/h8-14H,15-19H2,1-7H3
InChIKeyAOIIAMVSQOBJDZ-UHFFFAOYSA-N
XLogP7.72
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.72
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-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 175385087) is 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is Cc1cc(C(C)(C)C)c(OP2OCC3(COP(OCc4ccccc4)OC3)CO2)c(C(C)(C)C)c1.
What is the InChIKey of 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is AOIIAMVSQOBJDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6P2/c1-20-13-22(25(2,3)4)24(23(14-20)26(5,6)7)33-35-31-18-27(19-32-35)16-29-34(30-17-27)28-15-21-11-9-8-10-12-21/h8-14H,15-19H2,1-7H3.
What are the key properties of 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 520.54 g/mol, XLogP of 7.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-ditert-butyl-4-methylphenoxy)-9-phenylmethoxy-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 175385087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).