1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone

C22H24O7 — CID 3935960

IUPAC1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCO2
InChIInChI=1S/C22H24O7/c1-15(23)17-4-6-20-21(13-17)28-10-8-25-7-9-26-19-5-3-18(16(2)24)14-22(19)29-12-11-27-20/h3-6,13-14H,7-12H2,1-2H3
InChIKeyQVAUTWBYHYGNIW-UHFFFAOYSA-N
MW400.43 g/mol
LogP3.34
Rot. Bonds2

About 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone

1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone (PubChem CID 3935960) has the molecular formula C22H24O7 and a molecular weight of 400.43 g/mol. Its IUPAC name is 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone.

Molecular Properties

Compound Name1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
PubChem CID3935960
Molecular FormulaC22H24O7
Molecular Weight400.43 g/mol
Exact Mass400.15
IUPAC Name1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone
SMILESCC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCO2
InChIInChI=1S/C22H24O7/c1-15(23)17-4-6-20-21(13-17)28-10-8-25-7-9-26-19-5-3-18(16(2)24)14-22(19)29-12-11-27-20/h3-6,13-14H,7-12H2,1-2H3
InChIKeyQVAUTWBYHYGNIW-UHFFFAOYSA-N
XLogP3.34
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.43
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone with MolForge

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Related Compounds

1-(2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12(17),13,15,28,30-hexaen-14-yl)ethanone
CID 3911959
2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-triene-14-carboxylate
CID 6922950
(Z)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[(E)-1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 99042040
[24-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaene-11-carbonyl)-2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaen-11-yl]-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)methanone
CID 3265829
1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)-N-[1-(2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-trien-17-yl)ethylideneamino]ethanimine
CID 4542130
1-(1,3-benzodioxol-5-yl)ethanone;ethene
CID 143061160
N-(2,5,8,11-tetraoxabicyclo[10.4.0]hexadeca-1(12),13,15-trien-14-yl)acetamide
CID 771593
diethyl 2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(22),9(14),10,12,23,25-hexaene-11,24-dicarboxylate
CID 3590202
ethyl 2,3,5,6-tetrahydro-1,4,7-benzotrioxonine-9-carboxylate
CID 138479505
1-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-morpholin-4-ylphenyl]ethanone
CID 72938581
N-(2,5,8,15,18,21-hexaoxatricyclo[20.4.0.09,14]hexacosa-1(26),9(14),10,12,22,24-hexaen-11-yl)acetamide
CID 3943211
2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 659279

Frequently Asked Questions

What is the IUPAC name of 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone?
The IUPAC name of 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone (CID 3935960) is 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone.
What is the SMILES notation for 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone?
The canonical SMILES for 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone is CC(=O)c1ccc2c(c1)OCCOCCOc1ccc(C(C)=O)cc1OCCO2.
What is the InChIKey of 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone?
The InChIKey is QVAUTWBYHYGNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24O7/c1-15(23)17-4-6-20-21(13-17)28-10-8-25-7-9-26-19-5-3-18(16(2)24)14-22(19)29-12-11-27-20/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone?
1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone has a molecular weight of 400.43 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(21-acetyl-2,5,12,15,18-pentaoxatricyclo[17.4.0.06,11]tricosa-1(19),6(11),7,9,20,22-hexaen-8-yl)ethanone is sourced from PubChem (CID 3935960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).