ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate

C26H34O8 — CID 11167412

IUPACethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
SMILESCCOC(=O)COC1(C(C)C)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C26H34O8/c1-4-29-25(27)17-34-26(20(2)3)18-32-23-11-7-5-9-21(23)30-15-13-28-14-16-31-22-10-6-8-12-24(22)33-19-26/h5-12,20H,4,13-19H2,1-3H3
InChIKeySWHUVEWBVGRVAI-UHFFFAOYSA-N
MW474.55 g/mol
LogP3.91
Rot. Bonds5

About ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate

ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate (PubChem CID 11167412) has the molecular formula C26H34O8 and a molecular weight of 474.55 g/mol. Its IUPAC name is ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate.

Molecular Properties

Compound Nameethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
PubChem CID11167412
Molecular FormulaC26H34O8
Molecular Weight474.55 g/mol
Exact Mass474.23
IUPAC Nameethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
SMILESCCOC(=O)COC1(C(C)C)COc2ccccc2OCCOCCOc2ccccc2OC1
InChIInChI=1S/C26H34O8/c1-4-29-25(27)17-34-26(20(2)3)18-32-23-11-7-5-9-21(23)30-15-13-28-14-16-31-22-10-6-8-12-24(22)33-19-26/h5-12,20H,4,13-19H2,1-3H3
InChIKeySWHUVEWBVGRVAI-UHFFFAOYSA-N
XLogP3.91
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate with MolForge

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Related Compounds

ethyl 2-[(4-hexadecyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate
CID 11239228
ethyl 2-(4-hydroxy-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)acetate
CID 10993729
ethoxyethane;2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(22),18,20-triene;oxaldehyde
CID 88716262
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetic acid
CID 14747268
N-phenylmethoxy-2-[(4-phenyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetamide
CID 10531391
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-hydroxyacetamide
CID 10792957
2-[(4-decyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]-N-phenylmethoxyacetamide
CID 10699422
(4-butyl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxymethyl-ethoxyphosphinic acid
CID 101111214
ethane;ethyl 2-[(2-ethoxy-2-oxoethyl)-(2,5,8,11,14,17-hexaoxabicyclo[16.4.0]docosa-1(18),19,21-trien-20-yl)amino]acetate
CID 142832224
3-O-[[24-[(3-ethoxy-3-oxopropanoyl)oxymethyl]-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]methyl] 1-O-ethyl propanedioate
CID 102302863
2,5,8,11,14,17,20,23,26,29,36,39,42,45,48,51,54,57,60,63-icosaoxatricyclo[62.4.0.030,35]octahexaconta-1(68),30,32,34,64,66-hexaene
CID 18784255
2,3,5,6-tetrahydro-1,4,7-benzotrioxonine
CID 585925

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The IUPAC name of ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate (CID 11167412) is ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate.
What is the SMILES notation for ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The canonical SMILES for ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate is CCOC(=O)COC1(C(C)C)COc2ccccc2OCCOCCOc2ccccc2OC1.
What is the InChIKey of ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
The InChIKey is SWHUVEWBVGRVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34O8/c1-4-29-25(27)17-34-26(20(2)3)18-32-23-11-7-5-9-21(23)30-15-13-28-14-16-31-22-10-6-8-12-24(22)33-19-26/h5-12,20H,4,13-19H2,1-3H3.
What are the key properties of ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate?
ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate has a molecular weight of 474.55 g/mol, XLogP of 3.91, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(4-propan-2-yl-2,6,13,16,19-pentaoxatricyclo[18.4.0.07,12]tetracosa-1(24),7,9,11,20,22-hexaen-4-yl)oxy]acetate is sourced from PubChem (CID 11167412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).