dioxocan-3-yl dihydrogen phosphate

C6H13O6P — CID 141167919

IUPACdioxocan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1CCCCCOO1
InChIInChI=1S/C6H13O6P/c7-13(8,9)12-6-4-2-1-3-5-10-11-6/h6H,1-5H2,(H2,7,8,9)
InChIKeyFFNXSYKOSFCBBZ-UHFFFAOYSA-N
MW212.14 g/mol
LogP0.94
Rot. Bonds2

About dioxocan-3-yl dihydrogen phosphate

dioxocan-3-yl dihydrogen phosphate (PubChem CID 141167919) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is dioxocan-3-yl dihydrogen phosphate.

Molecular Properties

Compound Namedioxocan-3-yl dihydrogen phosphate
PubChem CID141167919
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Namedioxocan-3-yl dihydrogen phosphate
SMILESO=P(O)(O)OC1CCCCCOO1
InChIInChI=1S/C6H13O6P/c7-13(8,9)12-6-4-2-1-3-5-10-11-6/h6H,1-5H2,(H2,7,8,9)
InChIKeyFFNXSYKOSFCBBZ-UHFFFAOYSA-N
XLogP0.94
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 50.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze dioxocan-3-yl dihydrogen phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dioxocan-3-yl dihydrogen phosphate?
The IUPAC name of dioxocan-3-yl dihydrogen phosphate (CID 141167919) is dioxocan-3-yl dihydrogen phosphate.
What is the SMILES notation for dioxocan-3-yl dihydrogen phosphate?
The canonical SMILES for dioxocan-3-yl dihydrogen phosphate is O=P(O)(O)OC1CCCCCOO1.
What is the InChIKey of dioxocan-3-yl dihydrogen phosphate?
The InChIKey is FFNXSYKOSFCBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c7-13(8,9)12-6-4-2-1-3-5-10-11-6/h6H,1-5H2,(H2,7,8,9).
What are the key properties of dioxocan-3-yl dihydrogen phosphate?
dioxocan-3-yl dihydrogen phosphate has a molecular weight of 212.14 g/mol, XLogP of 0.94, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dioxocan-3-yl dihydrogen phosphate is sourced from PubChem (CID 141167919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).