1,4-dioxan-2-ylmethyl dihydrogen phosphate

C5H11O6P — CID 56621279

IUPAC1,4-dioxan-2-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1COCCO1
InChIInChI=1S/C5H11O6P/c6-12(7,8)11-4-5-3-9-1-2-10-5/h5H,1-4H2,(H2,6,7,8)
InChIKeyLIDQKGQDOUQXJT-UHFFFAOYSA-N
MW198.11 g/mol
LogP-0.49
Rot. Bonds3

About 1,4-dioxan-2-ylmethyl dihydrogen phosphate

1,4-dioxan-2-ylmethyl dihydrogen phosphate (PubChem CID 56621279) has the molecular formula C5H11O6P and a molecular weight of 198.11 g/mol. Its IUPAC name is 1,4-dioxan-2-ylmethyl dihydrogen phosphate.

Molecular Properties

Compound Name1,4-dioxan-2-ylmethyl dihydrogen phosphate
PubChem CID56621279
Molecular FormulaC5H11O6P
Molecular Weight198.11 g/mol
Exact Mass198.03
IUPAC Name1,4-dioxan-2-ylmethyl dihydrogen phosphate
SMILESO=P(O)(O)OCC1COCCO1
InChIInChI=1S/C5H11O6P/c6-12(7,8)11-4-5-3-9-1-2-10-5/h5H,1-4H2,(H2,6,7,8)
InChIKeyLIDQKGQDOUQXJT-UHFFFAOYSA-N
XLogP-0.49
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.11
LogP ≤ 5-0.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,4-dioxan-2-ylmethyl dihydrogen phosphate?
The IUPAC name of 1,4-dioxan-2-ylmethyl dihydrogen phosphate (CID 56621279) is 1,4-dioxan-2-ylmethyl dihydrogen phosphate.
What is the SMILES notation for 1,4-dioxan-2-ylmethyl dihydrogen phosphate?
The canonical SMILES for 1,4-dioxan-2-ylmethyl dihydrogen phosphate is O=P(O)(O)OCC1COCCO1.
What is the InChIKey of 1,4-dioxan-2-ylmethyl dihydrogen phosphate?
The InChIKey is LIDQKGQDOUQXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11O6P/c6-12(7,8)11-4-5-3-9-1-2-10-5/h5H,1-4H2,(H2,6,7,8).
What are the key properties of 1,4-dioxan-2-ylmethyl dihydrogen phosphate?
1,4-dioxan-2-ylmethyl dihydrogen phosphate has a molecular weight of 198.11 g/mol, XLogP of -0.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-dioxan-2-ylmethyl dihydrogen phosphate is sourced from PubChem (CID 56621279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).