4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane

C14H18O4 — CID 163610147

IUPAC4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
SMILESc1ccc(C2OCCC(COCC3CO3)O2)cc1
InChIInChI=1S/C14H18O4/c1-2-4-11(5-3-1)14-16-7-6-12(18-14)8-15-9-13-10-17-13/h1-5,12-14H,6-10H2
InChIKeyHFFBPNHNQDRNQO-UHFFFAOYSA-N
MW250.29 g/mol
LogP1.91
Rot. Bonds5

About 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane

4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane (PubChem CID 163610147) has the molecular formula C14H18O4 and a molecular weight of 250.29 g/mol. Its IUPAC name is 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
PubChem CID163610147
Molecular FormulaC14H18O4
Molecular Weight250.29 g/mol
Exact Mass250.12
IUPAC Name4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane
SMILESc1ccc(C2OCCC(COCC3CO3)O2)cc1
InChIInChI=1S/C14H18O4/c1-2-4-11(5-3-1)14-16-7-6-12(18-14)8-15-9-13-10-17-13/h1-5,12-14H,6-10H2
InChIKeyHFFBPNHNQDRNQO-UHFFFAOYSA-N
XLogP1.91
TPSA40.22 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane?
The IUPAC name of 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane (CID 163610147) is 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane.
What is the SMILES notation for 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane?
The canonical SMILES for 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane is c1ccc(C2OCCC(COCC3CO3)O2)cc1.
What is the InChIKey of 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane?
The InChIKey is HFFBPNHNQDRNQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18O4/c1-2-4-11(5-3-1)14-16-7-6-12(18-14)8-15-9-13-10-17-13/h1-5,12-14H,6-10H2.
What are the key properties of 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane?
4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane has a molecular weight of 250.29 g/mol, XLogP of 1.91, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxiran-2-ylmethoxymethyl)-2-phenyl-1,3-dioxane is sourced from PubChem (CID 163610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).