3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane

C20H30O3 — CID 20677705

IUPAC3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CC2OC2CC1CC1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-3-15-17(21-15)7-11(1)5-13-9-19-20(23-19)10-14(13)6-12-2-4-16-18(8-12)22-16/h11-20H,1-10H2
InChIKeyKPGNZKQBXICBDS-UHFFFAOYSA-N
MW318.46 g/mol
LogP3.70
Rot. Bonds4

About 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane

3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 20677705) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Name3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID20677705
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1CC1CC2OC2CC1CC1CCC2OC2C1
InChIInChI=1S/C20H30O3/c1-3-15-17(21-15)7-11(1)5-13-9-19-20(23-19)10-14(13)6-12-2-4-16-18(8-12)22-16/h11-20H,1-10H2
InChIKeyKPGNZKQBXICBDS-UHFFFAOYSA-N
XLogP3.70
TPSA37.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 53.70
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 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane (CID 20677705) is 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1CC1CC2OC2CC1CC1CCC2OC2C1.
What is the InChIKey of 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is KPGNZKQBXICBDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3/c1-3-15-17(21-15)7-11(1)5-13-9-19-20(23-19)10-14(13)6-12-2-4-16-18(8-12)22-16/h11-20H,1-10H2.
What are the key properties of 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane?
3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 318.46 g/mol, XLogP of 3.70, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 20677705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).