16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one

C23H24O8 — CID 101389724

IUPAC16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)OCCOCCOCCO4)cc1OC
InChIInChI=1S/C23H24O8/c1-25-18-5-3-15(14-20(18)26-2)17-13-16-4-6-19-22(21(16)31-23(17)24)30-12-10-28-8-7-27-9-11-29-19/h3-6,13-14H,7-12H2,1-2H3
InChIKeyGANUPOLDGWTWQQ-UHFFFAOYSA-N
MW428.44 g/mol
LogP3.28
Rot. Bonds3

About 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one

16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one (PubChem CID 101389724) has the molecular formula C23H24O8 and a molecular weight of 428.44 g/mol. Its IUPAC name is 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one.

Molecular Properties

Compound Name16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
PubChem CID101389724
Molecular FormulaC23H24O8
Molecular Weight428.44 g/mol
Exact Mass428.15
IUPAC Name16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one
SMILESCOc1ccc(-c2cc3ccc4c(c3oc2=O)OCCOCCOCCO4)cc1OC
InChIInChI=1S/C23H24O8/c1-25-18-5-3-15(14-20(18)26-2)17-13-16-4-6-19-22(21(16)31-23(17)24)30-12-10-28-8-7-27-9-11-29-19/h3-6,13-14H,7-12H2,1-2H3
InChIKeyGANUPOLDGWTWQQ-UHFFFAOYSA-N
XLogP3.28
TPSA85.59 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.44
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-7-hydroxy-8-(morpholin-4-ium-4-ylmethyl)chromen-2-one
CID 6983795
22-phenyl-2,6,13,17,20-pentaoxatetracyclo[16.8.0.07,12.019,24]hexacosa-1(18),7,9,11,19(24),22,25-heptaen-21-one
CID 101390727
3-(3,4-dimethoxyphenyl)-9-(thiophen-2-ylmethyl)-8,10-dihydropyrano[2,3-f][1,3]benzoxazin-2-one
CID 29126715
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[[(3R)-3-methylpiperidin-1-yl]methyl]chromen-2-one
CID 7204977
3-(3,4-dimethoxyphenyl)-7-hydroxy-8-[(2-methoxyethylamino)methyl]chromen-2-one;hydrochloride
CID 45371422
3-[5-(3,4-dimethoxyphenyl)-1,3,4-oxadiazol-2-yl]-8-methoxychromen-2-one
CID 21239652
8-[[bis(2-methoxyethyl)amino]methyl]-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-hydroxychromen-2-one
CID 6236047
[3-(3,4-dimethoxyphenyl)-2-oxochromen-7-yl] methanesulfonate
CID 7198451
2-(3,4-dimethoxyphenyl)benzo[f]chromen-3-one
CID 747847
17,18-dimethoxy-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(19),15,17-triene
CID 5251455
3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-8-methoxychromen-2-one
CID 20904244
[8-acetyloxy-3-(4-methoxyphenyl)-2-oxochromen-7-yl] acetate
CID 23371939

Frequently Asked Questions

What is the IUPAC name of 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one?
The IUPAC name of 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one (CID 101389724) is 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one.
What is the SMILES notation for 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one?
The canonical SMILES for 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one is COc1ccc(-c2cc3ccc4c(c3oc2=O)OCCOCCOCCO4)cc1OC.
What is the InChIKey of 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one?
The InChIKey is GANUPOLDGWTWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24O8/c1-25-18-5-3-15(14-20(18)26-2)17-13-16-4-6-19-22(21(16)31-23(17)24)30-12-10-28-8-7-27-9-11-29-19/h3-6,13-14H,7-12H2,1-2H3.
What are the key properties of 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one?
16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one has a molecular weight of 428.44 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 16-(3,4-dimethoxyphenyl)-2,5,8,11,14-pentaoxatricyclo[10.8.0.013,18]icosa-1(12),13(18),16,19-tetraen-15-one is sourced from PubChem (CID 101389724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).