3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane

C17H28O4 — CID 19420016

IUPAC3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C17H28O4/c1-17(2,18-9-11-3-5-13-15(7-11)20-13)19-10-12-4-6-14-16(8-12)21-14/h11-16H,3-10H2,1-2H3
InChIKeyBBHFPVTXHUOKIN-UHFFFAOYSA-N
MW296.41 g/mol
LogP2.89
Rot. Bonds6

About 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane

3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane (PubChem CID 19420016) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane
PubChem CID19420016
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane
SMILESCC(C)(OCC1CCC2OC2C1)OCC1CCC2OC2C1
InChIInChI=1S/C17H28O4/c1-17(2,18-9-11-3-5-13-15(7-11)20-13)19-10-12-4-6-14-16(8-12)21-14/h11-16H,3-10H2,1-2H3
InChIKeyBBHFPVTXHUOKIN-UHFFFAOYSA-N
XLogP2.89
TPSA43.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane (CID 19420016) is 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane is CC(C)(OCC1CCC2OC2C1)OCC1CCC2OC2C1.
What is the InChIKey of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane?
The InChIKey is BBHFPVTXHUOKIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28O4/c1-17(2,18-9-11-3-5-13-15(7-11)20-13)19-10-12-4-6-14-16(8-12)21-14/h11-16H,3-10H2,1-2H3.
What are the key properties of 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane?
3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane has a molecular weight of 296.41 g/mol, XLogP of 2.89, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxy)propan-2-yloxymethyl]-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 19420016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).