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

C33H50O8P2 — CID 14569991

IUPAC3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCC(C)(C)c1ccc(OP2(=O)OCC3(CO2)COP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3
InChIKeyUUGYQSGVIHEBQD-UHFFFAOYSA-N
MW636.70 g/mol
LogP9.63
Rot. Bonds4

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

3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (PubChem CID 14569991) has the molecular formula C33H50O8P2 and a molecular weight of 636.70 g/mol. Its IUPAC name is 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.

Molecular Properties

Compound Name3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
PubChem CID14569991
Molecular FormulaC33H50O8P2
Molecular Weight636.70 g/mol
Exact Mass636.30
IUPAC Name3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide
SMILESCC(C)(C)c1ccc(OP2(=O)OCC3(CO2)COP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1
InChIInChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3
InChIKeyUUGYQSGVIHEBQD-UHFFFAOYSA-N
XLogP9.63
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.70
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The IUPAC name of 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide (CID 14569991) is 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide.
What is the SMILES notation for 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The canonical SMILES for 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is CC(C)(C)c1ccc(OP2(=O)OCC3(CO2)COP(=O)(Oc2ccc(C(C)(C)C)cc2C(C)(C)C)OC3)c(C(C)(C)C)c1.
What is the InChIKey of 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
The InChIKey is UUGYQSGVIHEBQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50O8P2/c1-29(2,3)23-13-15-27(25(17-23)31(7,8)9)40-42(34)36-19-33(20-37-42)21-38-43(35,39-22-33)41-28-16-14-24(30(4,5)6)18-26(28)32(10,11)12/h13-18H,19-22H2,1-12H3.
What are the key properties of 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide?
3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide has a molecular weight of 636.70 g/mol, XLogP of 9.63, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,9-bis(2,4-ditert-butylphenoxy)-2,4,8,10-tetraoxa-3λ5,9λ5-diphosphaspiro[5.5]undecane 3,9-dioxide is sourced from PubChem (CID 14569991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).