3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane

C28H46O6 — CID 23113171

IUPAC3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane
SMILESCCC1(COC2CC3C4CC(OCC5(CC)COC5)(CC4OCC4(CC)COC4)C3C2)COC1
InChIInChI=1S/C28H46O6/c1-4-25(11-29-12-25)17-32-20-7-21-22-9-28(23(21)8-20,34-19-27(6-3)15-31-16-27)10-24(22)33-18-26(5-2)13-30-14-26/h20-24H,4-19H2,1-3H3
InChIKeyXFSIKSCLLZVGPJ-UHFFFAOYSA-N
MW478.67 g/mol
LogP4.24
Rot. Bonds12

About 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane

3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane (PubChem CID 23113171) has the molecular formula C28H46O6 and a molecular weight of 478.67 g/mol. Its IUPAC name is 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane.

Molecular Properties

Compound Name3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane
PubChem CID23113171
Molecular FormulaC28H46O6
Molecular Weight478.67 g/mol
Exact Mass478.33
IUPAC Name3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane
SMILESCCC1(COC2CC3C4CC(OCC5(CC)COC5)(CC4OCC4(CC)COC4)C3C2)COC1
InChIInChI=1S/C28H46O6/c1-4-25(11-29-12-25)17-32-20-7-21-22-9-28(23(21)8-20,34-19-27(6-3)15-31-16-27)10-24(22)33-18-26(5-2)13-30-14-26/h20-24H,4-19H2,1-3H3
InChIKeyXFSIKSCLLZVGPJ-UHFFFAOYSA-N
XLogP4.24
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.67
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-[(3-ethyloxetan-3-yl)methoxy]-9-oxabicyclo[4.2.1]nonane
CID 70851374
CID 154594581
CID 154594581
3-ethyl-3-[[4-[4-[(3-ethyloxetan-3-yl)methoxy]-3,5-dimethylcyclohexyl]-2,6-dimethylcyclohexyl]oxymethyl]oxetane
CID 145474774
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752639
3-[[3,5-bis[(3-ethyloxetan-3-yl)methoxymethyl]-1-adamantyl]methoxymethyl]-3-ethyloxetane
CID 23113178
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-difluoro-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752634
2,2-bis[[5-[(3-ethyloxetan-3-yl)methoxy]-1,4-dimethyl-2-bicyclo[2.2.1]heptanyl]oxymethyl]butan-1-ol
CID 58752595
3-(cyclohexyloxymethoxymethyl)-3-ethyloxetane
CID 150843093
CID 20529895
CID 20529895
3-ethyl-3-(ethylperoxymethyl)oxetane
CID 151175316
(3-ethyloxetan-3-yl)methyl 3-hydroxyadamantane-1-carboxylate
CID 90221556
2-[[7-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-2-bicyclo[3.3.1]nonanyl]oxymethyl]-2-[[8-[(3-ethyloxetan-3-yl)methoxy]-1-methyl-3-bicyclo[3.3.1]nonanyl]oxymethyl]butan-1-ol
CID 58752619

Frequently Asked Questions

What is the IUPAC name of 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane?
The IUPAC name of 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane (CID 23113171) is 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane.
What is the SMILES notation for 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane?
The canonical SMILES for 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane is CCC1(COC2CC3C4CC(OCC5(CC)COC5)(CC4OCC4(CC)COC4)C3C2)COC1.
What is the InChIKey of 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane?
The InChIKey is XFSIKSCLLZVGPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O6/c1-4-25(11-29-12-25)17-32-20-7-21-22-9-28(23(21)8-20,34-19-27(6-3)15-31-16-27)10-24(22)33-18-26(5-2)13-30-14-26/h20-24H,4-19H2,1-3H3.
What are the key properties of 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane?
3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane has a molecular weight of 478.67 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1,4-bis[(3-ethyloxetan-3-yl)methoxy]-8-tricyclo[5.2.1.02,6]decanyl]oxymethyl]-3-ethyloxetane is sourced from PubChem (CID 23113171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).