hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane

C20H36O5 — CID 87897648

IUPAChexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1COCC1CCC2OC2C1.OCCCCCCO
InChIInChI=1S/C14H22O3.C6H14O2/c1-3-11-13(16-11)5-9(1)7-15-8-10-2-4-12-14(6-10)17-12;7-5-3-1-2-4-6-8/h9-14H,1-8H2;7-8H,1-6H2
InChIKeyPTFKREBUGUZLOL-UHFFFAOYSA-N
MW356.50 g/mol
LogP2.67
Rot. Bonds9

About hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane

hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (PubChem CID 87897648) has the molecular formula C20H36O5 and a molecular weight of 356.50 g/mol. Its IUPAC name is hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.

Molecular Properties

Compound Namehexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
PubChem CID87897648
Molecular FormulaC20H36O5
Molecular Weight356.50 g/mol
Exact Mass356.26
IUPAC Namehexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane
SMILESC1CC2OC2CC1COCC1CCC2OC2C1.OCCCCCCO
InChIInChI=1S/C14H22O3.C6H14O2/c1-3-11-13(16-11)5-9(1)7-15-8-10-2-4-12-14(6-10)17-12;7-5-3-1-2-4-6-8/h9-14H,1-8H2;7-8H,1-6H2
InChIKeyPTFKREBUGUZLOL-UHFFFAOYSA-N
XLogP2.67
TPSA74.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.50
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The IUPAC name of hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane (CID 87897648) is hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane.
What is the SMILES notation for hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The canonical SMILES for hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is C1CC2OC2CC1COCC1CCC2OC2C1.OCCCCCCO.
What is the InChIKey of hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
The InChIKey is PTFKREBUGUZLOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O3.C6H14O2/c1-3-11-13(16-11)5-9(1)7-15-8-10-2-4-12-14(6-10)17-12;7-5-3-1-2-4-6-8/h9-14H,1-8H2;7-8H,1-6H2.
What are the key properties of hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane?
hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane has a molecular weight of 356.50 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for hexane-1,6-diol;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethoxymethyl)-7-oxabicyclo[4.1.0]heptane is sourced from PubChem (CID 87897648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).