tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

C7H19O10P3 — CID 129302859

IUPACtert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)(C)C
InChIInChI=1S/C7H19O10P3/c1-6(2)14-18(8,9)16-20(12,13)17-19(10,11)15-7(3,4)5/h6H,1-5H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyAXIPYPBIDYSMCM-UHFFFAOYSA-N
MW356.14 g/mol
LogP2.56
Rot. Bonds7

About tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate

tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (PubChem CID 129302859) has the molecular formula C7H19O10P3 and a molecular weight of 356.14 g/mol. Its IUPAC name is tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.

Molecular Properties

Compound Nametert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
PubChem CID129302859
Molecular FormulaC7H19O10P3
Molecular Weight356.14 g/mol
Exact Mass356.02
IUPAC Nametert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate
SMILESCC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)(C)C
InChIInChI=1S/C7H19O10P3/c1-6(2)14-18(8,9)16-20(12,13)17-19(10,11)15-7(3,4)5/h6H,1-5H3,(H,8,9)(H,10,11)(H,12,13)
InChIKeyAXIPYPBIDYSMCM-UHFFFAOYSA-N
XLogP2.56
TPSA148.82 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.14
LogP ≤ 52.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The IUPAC name of tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate (CID 129302859) is tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate.
What is the SMILES notation for tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The canonical SMILES for tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is CC(C)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC(C)(C)C.
What is the InChIKey of tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
The InChIKey is AXIPYPBIDYSMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H19O10P3/c1-6(2)14-18(8,9)16-20(12,13)17-19(10,11)15-7(3,4)5/h6H,1-5H3,(H,8,9)(H,10,11)(H,12,13).
What are the key properties of tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate?
tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate has a molecular weight of 356.14 g/mol, XLogP of 2.56, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl [hydroxy-[hydroxy(propan-2-yloxy)phosphoryl]oxyphosphoryl] hydrogen phosphate is sourced from PubChem (CID 129302859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).