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

C11H18O3 — CID 174887752

IUPAC3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1COC(CC2CCC3OC3C2)CO1
InChIInChI=1S/C11H18O3/c1-2-10-11(14-10)6-8(1)5-9-7-12-3-4-13-9/h8-11H,1-7H2
InChIKeyFFAPQXMWXQSJPL-UHFFFAOYSA-N
MW198.26 g/mol
LogP1.36
Rot. Bonds2

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

3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 174887752) has the molecular formula C11H18O3 and a molecular weight of 198.26 g/mol. Its IUPAC name is 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID174887752
Molecular FormulaC11H18O3
Molecular Weight198.26 g/mol
Exact Mass198.13
IUPAC Name3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1COC(CC2CCC3OC3C2)CO1
InChIInChI=1S/C11H18O3/c1-2-10-11(14-10)6-8(1)5-9-7-12-3-4-13-9/h8-11H,1-7H2
InChIKeyFFAPQXMWXQSJPL-UHFFFAOYSA-N
XLogP1.36
TPSA30.99 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.26
LogP ≤ 51.36
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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Related Compounds

3-(1,4-dioxan-2-yl)-7-oxabicyclo[4.1.0]heptane
CID 150634021
2-[(4,4-dimethylcyclohexyl)methyl]-1,4,7,10,13,16-hexaoxacyclooctadecane
CID 142266133
1-[[2-[[(2S)-1,4-dioxan-2-yl]methyl]cyclopropyl]methyl]-4-propan-2-ylpiperidine
CID 170398369
2-(iodomethyl)-1,4,7,10,13-pentaoxacyclopentadecane
CID 11760168
4-(8-oxabicyclo[5.1.0]octan-4-ylmethyl)-8-oxabicyclo[5.1.0]octane
CID 21344282
1,4,7,10,13,16-hexaoxacyclooctadec-2-ylmethanamine
CID 5080255
2-(oxiran-2-ylmethoxycarbonyl)benzoic acid;3-(oxiran-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 175522066
20-(chloromethyl)-2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosane
CID 140562311
(2S)-2-(propan-2-yloxymethyl)-1,4-dioxane
CID 167458864
3-[(Z)-2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethenyl]-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;3-(7-oxabicyclo[4.1.0]heptan-3-yl)-7-oxabicyclo[4.1.0]heptane
CID 160856686
3,3-dimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 20508832
ethane;2-ethyl-1,4-dioxane
CID 170734415

Frequently Asked Questions

What is the IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane (CID 174887752) is 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane is C1COC(CC2CCC3OC3C2)CO1.
What is the InChIKey of 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is FFAPQXMWXQSJPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3/c1-2-10-11(14-10)6-8(1)5-9-7-12-3-4-13-9/h8-11H,1-7H2.
What are the key properties of 3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 198.26 g/mol, XLogP of 1.36, 2 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-ylmethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 174887752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).