bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate

C19H30O12P2 — CID 138749354

IUPACbis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC12COP(=O)(OC1)OC2)C(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C19H30O12P2/c1-16(2,14(20)24-6-18-8-26-32(22,27-9-18)28-10-18)5-17(3,4)15(21)25-7-19-11-29-33(23,30-12-19)31-13-19/h5-13H2,1-4H3
InChIKeyQXFRDVCQVOIOFA-UHFFFAOYSA-N
MW512.39 g/mol
LogP2.86
Rot. Bonds8

About bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate

bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate (PubChem CID 138749354) has the molecular formula C19H30O12P2 and a molecular weight of 512.39 g/mol. Its IUPAC name is bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate.

Molecular Properties

Compound Namebis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate
PubChem CID138749354
Molecular FormulaC19H30O12P2
Molecular Weight512.39 g/mol
Exact Mass512.12
IUPAC Namebis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate
SMILESCC(C)(CC(C)(C)C(=O)OCC12COP(=O)(OC1)OC2)C(=O)OCC12COP(=O)(OC1)OC2
InChIInChI=1S/C19H30O12P2/c1-16(2,14(20)24-6-18-8-26-32(22,27-9-18)28-10-18)5-17(3,4)15(21)25-7-19-11-29-33(23,30-12-19)31-13-19/h5-13H2,1-4H3
InChIKeyQXFRDVCQVOIOFA-UHFFFAOYSA-N
XLogP2.86
TPSA142.12 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.39
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate?
The IUPAC name of bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate (CID 138749354) is bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate.
What is the SMILES notation for bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate?
The canonical SMILES for bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate is CC(C)(CC(C)(C)C(=O)OCC12COP(=O)(OC1)OC2)C(=O)OCC12COP(=O)(OC1)OC2.
What is the InChIKey of bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate?
The InChIKey is QXFRDVCQVOIOFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30O12P2/c1-16(2,14(20)24-6-18-8-26-32(22,27-9-18)28-10-18)5-17(3,4)15(21)25-7-19-11-29-33(23,30-12-19)31-13-19/h5-13H2,1-4H3.
What are the key properties of bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate?
bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate has a molecular weight of 512.39 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(1-oxo-2,6,7-trioxa-1λ5-phosphabicyclo[2.2.2]octan-4-yl)methyl] 2,2,4,4-tetramethylpentanedioate is sourced from PubChem (CID 138749354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).