3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

C27H38O6P2 — CID 14094156

IUPAC3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCc1cc(C(C)(C)C)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)C)cc1C)OC2
InChIInChI=1S/C27H38O6P2/c1-19-13-21(25(3,4)5)9-11-23(19)32-34-28-15-27(16-29-34)17-30-35(31-18-27)33-24-12-10-22(14-20(24)2)26(6,7)8/h9-14H,15-18H2,1-8H3
InChIKeyPXRLRTGHDREMAO-UHFFFAOYSA-N
MW520.54 g/mol
LogP7.89
Rot. Bonds4

About 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane

3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (PubChem CID 14094156) has the molecular formula C27H38O6P2 and a molecular weight of 520.54 g/mol. Its IUPAC name is 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.

Molecular Properties

Compound Name3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
PubChem CID14094156
Molecular FormulaC27H38O6P2
Molecular Weight520.54 g/mol
Exact Mass520.21
IUPAC Name3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane
SMILESCc1cc(C(C)(C)C)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)C)cc1C)OC2
InChIInChI=1S/C27H38O6P2/c1-19-13-21(25(3,4)5)9-11-23(19)32-34-28-15-27(16-29-34)17-30-35(31-18-27)33-24-12-10-22(14-20(24)2)26(6,7)8/h9-14H,15-18H2,1-8H3
InChIKeyPXRLRTGHDREMAO-UHFFFAOYSA-N
XLogP7.89
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.54
LogP ≤ 57.89
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(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The IUPAC name of 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane (CID 14094156) is 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane.
What is the SMILES notation for 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The canonical SMILES for 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is Cc1cc(C(C)(C)C)ccc1OP1OCC2(CO1)COP(Oc1ccc(C(C)(C)C)cc1C)OC2.
What is the InChIKey of 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
The InChIKey is PXRLRTGHDREMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O6P2/c1-19-13-21(25(3,4)5)9-11-23(19)32-34-28-15-27(16-29-34)17-30-35(31-18-27)33-24-12-10-22(14-20(24)2)26(6,7)8/h9-14H,15-18H2,1-8H3.
What are the key properties of 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane?
3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane has a molecular weight of 520.54 g/mol, XLogP of 7.89, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(4-tert-butyl-2-methylphenoxy)-2,4,8,10-tetraoxa-3,9-diphosphaspiro[5.5]undecane is sourced from PubChem (CID 14094156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).