sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate

C16H22NaO7P — CID 23692352

IUPACsodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate
SMILESCC(C)(C)C12OOC1(c1cccc(OP(=O)([O-])O)c1)OCC2(C)C.[Na+]
InChIInChI=1S/C16H23O7P.Na/c1-13(2,3)16-14(4,5)10-20-15(16,22-23-16)11-7-6-8-12(9-11)21-24(17,18)19;/h6-9H,10H2,1-5H3,(H2,17,18,19);/q;+1/p-1
InChIKeyVEVCLXLMVQQEPM-UHFFFAOYSA-M
MW380.31 g/mol
LogP-0.51
Rot. Bonds3

About sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate

sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate (PubChem CID 23692352) has the molecular formula C16H22NaO7P and a molecular weight of 380.31 g/mol. Its IUPAC name is sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate.

Molecular Properties

Compound Namesodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate
PubChem CID23692352
Molecular FormulaC16H22NaO7P
Molecular Weight380.31 g/mol
Exact Mass380.10
IUPAC Namesodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate
SMILESCC(C)(C)C12OOC1(c1cccc(OP(=O)([O-])O)c1)OCC2(C)C.[Na+]
InChIInChI=1S/C16H23O7P.Na/c1-13(2,3)16-14(4,5)10-20-15(16,22-23-16)11-7-6-8-12(9-11)21-24(17,18)19;/h6-9H,10H2,1-5H3,(H2,17,18,19);/q;+1/p-1
InChIKeyVEVCLXLMVQQEPM-UHFFFAOYSA-M
XLogP-0.51
TPSA97.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.31
LogP ≤ 5-0.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate?
The IUPAC name of sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate (CID 23692352) is sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate.
What is the SMILES notation for sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate?
The canonical SMILES for sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate is CC(C)(C)C12OOC1(c1cccc(OP(=O)([O-])O)c1)OCC2(C)C.[Na+].
What is the InChIKey of sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate?
The InChIKey is VEVCLXLMVQQEPM-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H23O7P.Na/c1-13(2,3)16-14(4,5)10-20-15(16,22-23-16)11-7-6-8-12(9-11)21-24(17,18)19;/h6-9H,10H2,1-5H3,(H2,17,18,19);/q;+1/p-1.
What are the key properties of sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate?
sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate has a molecular weight of 380.31 g/mol, XLogP of -0.51, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for sodium [3-(5-tert-butyl-4,4-dimethyl-2,6,7-trioxabicyclo[3.2.0]heptan-1-yl)phenyl] hydrogen phosphate is sourced from PubChem (CID 23692352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).