3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane

C16H24O4 — CID 22571165

IUPAC3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1C1COC(C2CCC3OC3C2)CO1
InChIInChI=1S/C16H24O4/c1-3-11-13(19-11)5-9(1)15-7-18-16(8-17-15)10-2-4-12-14(6-10)20-12/h9-16H,1-8H2
InChIKeyKNIOKVQLGLNKBR-UHFFFAOYSA-N
MW280.36 g/mol
LogP1.91
Rot. Bonds2

About 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane

3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 22571165) has the molecular formula C16H24O4 and a molecular weight of 280.36 g/mol. Its IUPAC name is 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
PubChem CID22571165
Molecular FormulaC16H24O4
Molecular Weight280.36 g/mol
Exact Mass280.17
IUPAC Name3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1C1COC(C2CCC3OC3C2)CO1
InChIInChI=1S/C16H24O4/c1-3-11-13(19-11)5-9(1)15-7-18-16(8-17-15)10-2-4-12-14(6-10)20-12/h9-16H,1-8H2
InChIKeyKNIOKVQLGLNKBR-UHFFFAOYSA-N
XLogP1.91
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.36
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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Related Compounds

Ethyleneoxy 3,4-epoxycyclohexane
CID 129774595
4,4'-(Oxybis(methylene))bis(7-oxabicyclo(4.1.0)heptane)
CID 22381519
3-Methyl-4-[(7-oxabicyclo[4.1.0]hept-3-ylmethoxy)methyl]-7-oxabicyclo[4.1.0]heptane
CID 235377
3-[2-(7-Oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 13627563
3-Methyl-4-[2-[2-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 20533676
3-[2-[2-[2-Ethyl-4-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]-2-[2-[2-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)ethoxy]ethoxy]ethyl]butoxy]ethoxy]ethoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 20662817
3,3'-[Butane-1,4-diylbis(oxymethylene)]bis(7-oxabicyclo[4.1.0]heptane)
CID 21422024
3-Methyl-4-[(4-methyl-7-oxabicyclo[4.1.0]heptan-3-yl)methoxymethyl]-7-oxabicyclo[4.1.0]heptane
CID 21540786
2-[Bis(7-oxabicyclo[4.1.0]heptan-3-yl)methoxy]ethanol
CID 22266970
3,9-Bis(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)-1,5,7,11-tetraoxaspiro[5.5]undecane
CID 22634738
3-(7-Oxabicyclo[4.1.0]heptan-3-ylmethylperoxymethyl)-7-oxabicyclo[4.1.0]heptane
CID 22957595
3-[2-[1-(7-Oxabicyclo[4.1.0]heptan-3-yl)propan-2-yloxy]propyl]-7-oxabicyclo[4.1.0]heptane
CID 23111976

Frequently Asked Questions

What is the IUPAC name of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane (CID 22571165) is 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1C1COC(C2CCC3OC3C2)CO1.
What is the InChIKey of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is KNIOKVQLGLNKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O4/c1-3-11-13(19-11)5-9(1)15-7-18-16(8-17-15)10-2-4-12-14(6-10)20-12/h9-16H,1-8H2.
What are the key properties of 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane?
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 280.36 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)-1,4-dioxan-2-yl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 22571165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).