disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride

C16H25Na2O3P — CID 174060385

IUPACdisodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride
SMILESCC(C)(C)C12OOC1(c1cccc(P)c1)OCC2(C)C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H23O3P.2Na.2H/c1-13(2,3)16-14(4,5)10-17-15(16,18-19-16)11-7-6-8-12(20)9-11;;;;/h6-9H,10,20H2,1-5H3;;;;/q;2*+1;2*-1
InChIKeyAWWJKVJCEDHLGM-UHFFFAOYSA-N
MW342.33 g/mol
LogP-2.62
Rot. Bonds1

About disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride

disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride (PubChem CID 174060385) has the molecular formula C16H25Na2O3P and a molecular weight of 342.33 g/mol. Its IUPAC name is disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride.

Molecular Properties

Compound Namedisodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride
PubChem CID174060385
Molecular FormulaC16H25Na2O3P
Molecular Weight342.33 g/mol
Exact Mass342.13
IUPAC Namedisodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride
SMILESCC(C)(C)C12OOC1(c1cccc(P)c1)OCC2(C)C.[H-].[H-].[Na+].[Na+]
InChIInChI=1S/C16H23O3P.2Na.2H/c1-13(2,3)16-14(4,5)10-17-15(16,18-19-16)11-7-6-8-12(20)9-11;;;;/h6-9H,10,20H2,1-5H3;;;;/q;2*+1;2*-1
InChIKeyAWWJKVJCEDHLGM-UHFFFAOYSA-N
XLogP-2.62
TPSA27.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.33
LogP ≤ 5-2.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride?
The IUPAC name of disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride (CID 174060385) is disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride.
What is the SMILES notation for disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride?
The canonical SMILES for disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride is CC(C)(C)C12OOC1(c1cccc(P)c1)OCC2(C)C.[H-].[H-].[Na+].[Na+].
What is the InChIKey of disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride?
The InChIKey is AWWJKVJCEDHLGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23O3P.2Na.2H/c1-13(2,3)16-14(4,5)10-17-15(16,18-19-16)11-7-6-8-12(20)9-11;;;;/h6-9H,10,20H2,1-5H3;;;;/q;2*+1;2*-1.
What are the key properties of disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride?
disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride has a molecular weight of 342.33 g/mol, XLogP of -2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;[3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl]phosphane;hydride is sourced from PubChem (CID 174060385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).