3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane

C24H38O5 — CID 175340624

IUPAC3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane
SMILESC1CC2OC2CC1CC1(CC2CCC3OC3C2)CCC2OC2C1.C1COCOC1
InChIInChI=1S/C20H30O3.C4H8O2/c1-3-14-17(21-14)7-12(1)9-20(6-5-16-19(11-20)23-16)10-13-2-4-15-18(8-13)22-15;1-2-5-4-6-3-1/h12-19H,1-11H2;1-4H2
InChIKeyJUQZHJWWBMCKQW-UHFFFAOYSA-N
MW406.56 g/mol
LogP4.22
Rot. Bonds4

About 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane

3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane (PubChem CID 175340624) has the molecular formula C24H38O5 and a molecular weight of 406.56 g/mol. Its IUPAC name is 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane.

Molecular Properties

Compound Name3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane
PubChem CID175340624
Molecular FormulaC24H38O5
Molecular Weight406.56 g/mol
Exact Mass406.27
IUPAC Name3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane
SMILESC1CC2OC2CC1CC1(CC2CCC3OC3C2)CCC2OC2C1.C1COCOC1
InChIInChI=1S/C20H30O3.C4H8O2/c1-3-14-17(21-14)7-12(1)9-20(6-5-16-19(11-20)23-16)10-13-2-4-15-18(8-13)22-15;1-2-5-4-6-3-1/h12-19H,1-11H2;1-4H2
InChIKeyJUQZHJWWBMCKQW-UHFFFAOYSA-N
XLogP4.22
TPSA56.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.56
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane with MolForge

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

Launch Full Analysis

Related Compounds

3-[[3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)spiro[5.5]undecan-3-yl]methyl]-7-oxabicyclo[4.1.0]heptane
CID 139929534
3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carbaldehyde
CID 173093624
3,4-dimethyl-3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 57084150
3-[2-(7-oxabicyclo[4.1.0]heptan-3-yl)ethyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87435740
cyclopentane;7-oxabicyclo[4.1.0]heptan-3-ylmethanol
CID 21219626
3,3-dimethyl-4-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 20508832
3-[5-(7-oxabicyclo[4.1.0]heptan-3-yl)pentyl]-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 23148596
3-[3-(7-oxabicyclo[4.1.0]heptan-3-yl)oxan-3-yl]-7-oxabicyclo[4.1.0]heptane
CID 141079516
3-(1,4-dioxan-2-ylmethyl)-7-oxabicyclo[4.1.0]heptane
CID 174887752
3-(cyclohexylmethyl)-2,2-dimethyl-7,8-dioxatricyclo[4.1.1.01,6]octane-3-carboxylic acid;3-(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane-3-carboxylic acid
CID 87708675
CID 45052171
CID 45052171
4-(8-oxabicyclo[5.1.0]octan-4-ylmethyl)-8-oxabicyclo[5.1.0]octane
CID 21344282

Frequently Asked Questions

What is the IUPAC name of 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane?
The IUPAC name of 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane (CID 175340624) is 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane.
What is the SMILES notation for 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane?
The canonical SMILES for 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane is C1CC2OC2CC1CC1(CC2CCC3OC3C2)CCC2OC2C1.C1COCOC1.
What is the InChIKey of 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane?
The InChIKey is JUQZHJWWBMCKQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30O3.C4H8O2/c1-3-14-17(21-14)7-12(1)9-20(6-5-16-19(11-20)23-16)10-13-2-4-15-18(8-13)22-15;1-2-5-4-6-3-1/h12-19H,1-11H2;1-4H2.
What are the key properties of 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane?
3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane has a molecular weight of 406.56 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-bis(7-oxabicyclo[4.1.0]heptan-3-ylmethyl)-7-oxabicyclo[4.1.0]heptane;1,3-dioxane is sourced from PubChem (CID 175340624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).