2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde

C22H24O8 — CID 7721773

IUPAC2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde
SMILESCCOc1cc(O[C@H]2OCCO[C@H]2Oc2ccc(C=O)c(OCC)c2)ccc1C=O
InChIInChI=1S/C22H24O8/c1-3-25-19-11-17(7-5-15(19)13-23)29-21-22(28-10-9-27-21)30-18-8-6-16(14-24)20(12-18)26-4-2/h5-8,11-14,21-22H,3-4,9-10H2,1-2H3/t21-,22+
InChIKeyNICFETCWFBMTRX-SZPZYZBQSA-N
MW416.43 g/mol
LogP3.27
Rot. Bonds10

About 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde

2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde (PubChem CID 7721773) has the molecular formula C22H24O8 and a molecular weight of 416.43 g/mol. Its IUPAC name is 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde.

Molecular Properties

Compound Name2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde
PubChem CID7721773
Molecular FormulaC22H24O8
Molecular Weight416.43 g/mol
Exact Mass416.15
IUPAC Name2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde
SMILESCCOc1cc(O[C@H]2OCCO[C@H]2Oc2ccc(C=O)c(OCC)c2)ccc1C=O
InChIInChI=1S/C22H24O8/c1-3-25-19-11-17(7-5-15(19)13-23)29-21-22(28-10-9-27-21)30-18-8-6-16(14-24)20(12-18)26-4-2/h5-8,11-14,21-22H,3-4,9-10H2,1-2H3/t21-,22+
InChIKeyNICFETCWFBMTRX-SZPZYZBQSA-N
XLogP3.27
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde?
The IUPAC name of 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde (CID 7721773) is 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde.
What is the SMILES notation for 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde?
The canonical SMILES for 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde is CCOc1cc(O[C@H]2OCCO[C@H]2Oc2ccc(C=O)c(OCC)c2)ccc1C=O.
What is the InChIKey of 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde?
The InChIKey is NICFETCWFBMTRX-SZPZYZBQSA-N. The full InChI is InChI=1S/C22H24O8/c1-3-25-19-11-17(7-5-15(19)13-23)29-21-22(28-10-9-27-21)30-18-8-6-16(14-24)20(12-18)26-4-2/h5-8,11-14,21-22H,3-4,9-10H2,1-2H3/t21-,22+.
What are the key properties of 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde?
2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde has a molecular weight of 416.43 g/mol, XLogP of 3.27, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-[[(2R,3S)-3-(3-ethoxy-4-formylphenoxy)-1,4-dioxan-2-yl]oxy]benzaldehyde is sourced from PubChem (CID 7721773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).