3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane

C28H50O8 — CID 67226369

IUPAC3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane
SMILESCCC1(COC[C@H](OCC2(CC)COC2)[C@@H](COCC2(CC)COC2)OCC2(CC)COC2)COC1
InChIInChI=1S/C28H50O8/c1-5-25(13-31-14-25)11-29-9-23(35-21-27(7-3)17-33-18-27)24(36-22-28(8-4)19-34-20-28)10-30-12-26(6-2)15-32-16-26/h23-24H,5-22H2,1-4H3/t23-,24+
InChIKeyPTJXCJSPDUCGJG-PSWAGMNNSA-N
MW514.70 g/mol
LogP3.50
Rot. Bonds19

About 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane

3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane (PubChem CID 67226369) has the molecular formula C28H50O8 and a molecular weight of 514.70 g/mol. Its IUPAC name is 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane.

Molecular Properties

Compound Name3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane
PubChem CID67226369
Molecular FormulaC28H50O8
Molecular Weight514.70 g/mol
Exact Mass514.35
IUPAC Name3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane
SMILESCCC1(COC[C@H](OCC2(CC)COC2)[C@@H](COCC2(CC)COC2)OCC2(CC)COC2)COC1
InChIInChI=1S/C28H50O8/c1-5-25(13-31-14-25)11-29-9-23(35-21-27(7-3)17-33-18-27)24(36-22-28(8-4)19-34-20-28)10-30-12-26(6-2)15-32-16-26/h23-24H,5-22H2,1-4H3/t23-,24+
InChIKeyPTJXCJSPDUCGJG-PSWAGMNNSA-N
XLogP3.50
TPSA73.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.70
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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CID 57826959
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CID 58350245
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CID 58879055
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CID 58879065
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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane?
The IUPAC name of 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane (CID 67226369) is 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane.
What is the SMILES notation for 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane?
The canonical SMILES for 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane is CCC1(COC[C@H](OCC2(CC)COC2)[C@@H](COCC2(CC)COC2)OCC2(CC)COC2)COC1.
What is the InChIKey of 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane?
The InChIKey is PTJXCJSPDUCGJG-PSWAGMNNSA-N. The full InChI is InChI=1S/C28H50O8/c1-5-25(13-31-14-25)11-29-9-23(35-21-27(7-3)17-33-18-27)24(36-22-28(8-4)19-34-20-28)10-30-12-26(6-2)15-32-16-26/h23-24H,5-22H2,1-4H3/t23-,24+.
What are the key properties of 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane?
3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane has a molecular weight of 514.70 g/mol, XLogP of 3.50, 19 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-[[(2S,3R)-1,3,4-tris[(3-ethyloxetan-3-yl)methoxy]butan-2-yl]oxymethyl]oxetane is sourced from PubChem (CID 67226369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).