(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate

C6H13O6P — CID 23129648

IUPAC(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate
SMILESCC1COC(COP(=O)(O)O)CO1
InChIInChI=1S/C6H13O6P/c1-5-2-11-6(3-10-5)4-12-13(7,8)9/h5-6H,2-4H2,1H3,(H2,7,8,9)
InChIKeySORNCDSIXADISM-UHFFFAOYSA-N
MW212.14 g/mol
LogP-0.10
Rot. Bonds3

About (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate

(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate (PubChem CID 23129648) has the molecular formula C6H13O6P and a molecular weight of 212.14 g/mol. Its IUPAC name is (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate.

Molecular Properties

Compound Name(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate
PubChem CID23129648
Molecular FormulaC6H13O6P
Molecular Weight212.14 g/mol
Exact Mass212.04
IUPAC Name(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate
SMILESCC1COC(COP(=O)(O)O)CO1
InChIInChI=1S/C6H13O6P/c1-5-2-11-6(3-10-5)4-12-13(7,8)9/h5-6H,2-4H2,1H3,(H2,7,8,9)
InChIKeySORNCDSIXADISM-UHFFFAOYSA-N
XLogP-0.10
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.14
LogP ≤ 5-0.10
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 (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate?
The IUPAC name of (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate (CID 23129648) is (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate.
What is the SMILES notation for (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate?
The canonical SMILES for (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate is CC1COC(COP(=O)(O)O)CO1.
What is the InChIKey of (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate?
The InChIKey is SORNCDSIXADISM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13O6P/c1-5-2-11-6(3-10-5)4-12-13(7,8)9/h5-6H,2-4H2,1H3,(H2,7,8,9).
What are the key properties of (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate?
(5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate has a molecular weight of 212.14 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-1,4-dioxan-2-yl)methyl dihydrogen phosphate is sourced from PubChem (CID 23129648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).