3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane

C10H16O3 — CID 150634021

IUPAC3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1COC(C2CCC3OC3C2)CO1
InChIInChI=1S/C10H16O3/c1-2-8-9(13-8)5-7(1)10-6-11-3-4-12-10/h7-10H,1-6H2
InChIKeyIYMQDIOGHDKUQH-UHFFFAOYSA-N
MW184.23 g/mol
LogP0.97
Rot. Bonds1

About 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane

3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 150634021) has the molecular formula C10H16O3 and a molecular weight of 184.23 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane
PubChem CID150634021
Molecular FormulaC10H16O3
Molecular Weight184.23 g/mol
Exact Mass184.11
IUPAC Name3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane
SMILESC1COC(C2CCC3OC3C2)CO1
InChIInChI=1S/C10H16O3/c1-2-8-9(13-8)5-7(1)10-6-11-3-4-12-10/h7-10H,1-6H2
InChIKeyIYMQDIOGHDKUQH-UHFFFAOYSA-N
XLogP0.97
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.23
LogP ≤ 50.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane (CID 150634021) is 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane is C1COC(C2CCC3OC3C2)CO1.
What is the InChIKey of 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is IYMQDIOGHDKUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16O3/c1-2-8-9(13-8)5-7(1)10-6-11-3-4-12-10/h7-10H,1-6H2.
What are the key properties of 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane?
3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 184.23 g/mol, XLogP of 0.97, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 150634021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).