(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid

C22H14O13 — CID 100950189

IUPAC(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
SMILESCc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c3c(c1O2)C(O)OC3=O
InChIInChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+
InChIKeyWTTKLUBBGWMOHA-NSCUHMNNSA-N
MW486.34 g/mol
LogP1.39
Rot. Bonds5

About (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid

(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid (PubChem CID 100950189) has the molecular formula C22H14O13 and a molecular weight of 486.34 g/mol. Its IUPAC name is (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
PubChem CID100950189
Molecular FormulaC22H14O13
Molecular Weight486.34 g/mol
Exact Mass486.04
IUPAC Name(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid
SMILESCc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c3c(c1O2)C(O)OC3=O
InChIInChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+
InChIKeyWTTKLUBBGWMOHA-NSCUHMNNSA-N
XLogP1.39
TPSA203.19 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.34
LogP ≤ 51.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid with MolForge

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Related Compounds

ethyl 10-formyl-3,9-dihydroxy-4-(hydroxymethyl)-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylate
CID 14727691
13,17-dihydroxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3,5,7,12,14(18)-hexaene-4-carbaldehyde
CID 118343578
(17R)-4,13,17-trihydroxy-5-methoxy-7,12-dimethyl-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-9,15-dione
CID 162941230
1-[(2,4-dihydroxy-5-methoxycarbonyl-3,6-dimethylphenyl)methyl]-10-formyl-2,9-dihydroxy-4,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-3-carboxylic acid
CID 132553223
10-formyl-4-[(3-formyl-2,4-dihydroxy-5-methoxycarbonyl-6-methylphenyl)methyl]-3,9-dihydroxy-1,7-dimethyl-6-oxobenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 156582344
(17S)-17-ethoxy-13-hydroxy-5-methoxy-7,12-dimethyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaene-4-carbaldehyde
CID 162999791
4-(ethoxymethyl)-1,2,3,7,9-pentamethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 59402400
8-chloro-3,9-dihydroxy-1,4,7-trimethyl-6-oxobenzo[b][1,4]benzodioxepine-10-carbaldehyde
CID 162913244
(3R)-3,5,7-trihydroxy-1-oxo-6-[(E)-3-oxotetradec-4-enyl]-3H-2-benzofuran-4-carbaldehyde
CID 163185527
4-(ethoxymethyl)-10-formyl-1,7-dimethyl-6-oxo-3,9-dipentoxybenzo[b][1,4]benzodioxepine-2-carboxylic acid
CID 142792751
6-hydroxy-2,4-dimethyl-3-phenylbenzaldehyde
CID 45097937
(Z)-4-(furan-2-ylmethoxy)-4-oxobut-2-enoic acid
CID 13045444

Frequently Asked Questions

What is the IUPAC name of (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid (CID 100950189) is (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid is Cc1cc(O)c(C=O)c2c1C(=O)Oc1c(COC(=O)/C=C/C(=O)O)c(O)c3c(c1O2)C(O)OC3=O.
What is the InChIKey of (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid?
The InChIKey is WTTKLUBBGWMOHA-NSCUHMNNSA-N. The full InChI is InChI=1S/C22H14O13/c1-7-4-10(24)8(5-23)17-13(7)20(29)34-18-9(6-32-12(27)3-2-11(25)26)16(28)14-15(19(18)33-17)22(31)35-21(14)30/h2-5,22,24,28,31H,6H2,1H3,(H,25,26)/b3-2+.
What are the key properties of (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid?
(E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid has a molecular weight of 486.34 g/mol, XLogP of 1.39, 5 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(4-formyl-5,13,17-trihydroxy-7-methyl-9,15-dioxo-2,10,16-trioxatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),3(8),4,6,12,14(18)-hexaen-12-yl)methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 100950189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).